(R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole (CED0180932)

Record Information

Version

1.0

Creation Date

2016-06-03 12:29:12 UTC

Update Date

2026-03-26 19:44:29 UTC

SynCED ID

CED0180932

Secondary Accession Numbers

CHEM044694

Identification

Common Name

(R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole

Class

Small Molecule

Description

(R)-2-{[(3-methyl-4-nitropyridine-2-yl)methyl]sulfinyl}-1H-benzimidazole belongs to the sulfinylbenzimidazoles, a subclass of benzimidazoles within the organic compounds. This organoheterocyclic compound has the chemical formula C14H12N4O3S and an average molecular weight of 316.34 g/mol. It has been identified in one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(R)-(3-Methyl-4-nitropyridin-2-yl)methanesulphinyl]-1H-1,3-benzodiazole	Generator

Chemical Formula

C₁₄H₁₂N₄O₃S

Average Molecular Mass

316.340 g/mol

Monoisotopic Mass

316.063 g/mol

CAS Registry Number

853950-77-3

IUPAC Name

2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

Traditional Name

2-[(R)-(3-methyl-4-nitropyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

SMILES

CC1=C(C[S@@](=O)C2=NC3=CC=CC=C3N2)N=CC=C1N(=O)=O

InChI Identifier

InChI=1S/C14H12N4O3S/c1-9-12(15-7-6-13(9)18(19)20)8-22(21)14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)/t22-/m1/s1

InChI Key

PSPWSLJRXBXEMQ-JOCHJYFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Sulfinylbenzimidazoles

Direct Parent

Sulfinylbenzimidazoles

Alternative Parents

Substituents

Sulfinylbenzimidazole
Nitroaromatic compound
Methylpyridine
Benzenoid
Pyridine
Heteroaromatic compound
Imidazole
Azole
Organic nitro compound
Sulfoxide
C-nitro compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Sulfinyl compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.18	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	1.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.02 m³·mol⁻¹	ChemAxon
Polarizability	31.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0509000000-87ba9065a1672e5ebf99	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0931000000-302ede25163d1daf66a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2i-0900000000-71df708733b3f158156a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0869000000-a6c7fb5a1e29142f8a95	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-73d3368c0a3f8a63094f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-cea8c78ee784d7f6d2d9	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2495.0 Log mg/kg [1400:4400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.357 Statistical Significance 0.0044 Supporting Reference Compounds 117 E-value 34.3315
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.348 Statistical Significance 0.0167 Supporting Reference Compounds 296 E-value 129.775
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.348 Statistical Significance 0.0434 Supporting Reference Compounds 425 E-value 337.866
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.357 Statistical Significance 0.1666 Supporting Reference Compounds 825 E-value 1297.2
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.357 Statistical Significance 0.1957 Supporting Reference Compounds 793 E-value 1523.59
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.298 Low confidence Statistical Significance 0.3755 Supporting Reference Compounds 1538 E-value 2923.24
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.286 Low confidence Statistical Significance 0.1372 Supporting Reference Compounds 532 E-value 1068.01
Click to view 3D structure	Voltage-dependent T-type calcium channel subunit alpha-1H	O95180	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.348 Statistical Significance 0.0217 Supporting Reference Compounds 90 E-value 168.933
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.357 Statistical Significance 0.3041 Supporting Reference Compounds 1130 E-value 2367.47
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.329 Statistical Significance 0.0353 Supporting Reference Compounds 205 E-value 275.119
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.293 Low confidence Statistical Significance 0.038 Supporting Reference Compounds 114 E-value 295.671
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.348 Statistical Significance 0.0201 Supporting Reference Compounds 117 E-value 156.788
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.348 Statistical Significance 0.0597 Supporting Reference Compounds 226 E-value 464.526
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.348 Statistical Significance 0.0597 Supporting Reference Compounds 227 E-value 464.682
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.357 Statistical Significance 0.2298 Supporting Reference Compounds 861 E-value 1789.21
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.329 Statistical Significance 0.0976 Supporting Reference Compounds 343 E-value 759.497
Click to view 3D structure	Methionine aminopeptidase	P0AE18	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.298 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 13 E-value 20.8636
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.357 Statistical Significance 0.153 Supporting Reference Compounds 305 E-value 1190.86
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.292 Low confidence Statistical Significance 0.3772 Supporting Reference Compounds 807 E-value 2936.78
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.25 Low confidence Statistical Significance 0.419 Supporting Reference Compounds 1010 E-value 3261.96
Click to view 3D structure	Ferroportin	Q9JHI9	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.253 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 2 E-value 15.1806
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.265 Low confidence Statistical Significance 0.0447 Supporting Reference Compounds 90 E-value 348.375
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.269 Low confidence Statistical Significance 0.3779 Supporting Reference Compounds 1103 E-value 2942.16
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.292 Low confidence Statistical Significance 0.4202 Supporting Reference Compounds 742 E-value 3271.07
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.292 Low confidence Statistical Significance 0.4282 Supporting Reference Compounds 779 E-value 3333.43