2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole

C14H12ClN3OS — CID 90709374

IUPAC2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole
SMILESCc1c(Cl)ccnc1CSc1nc2ccccc2n1O
InChIInChI=1S/C14H12ClN3OS/c1-9-10(15)6-7-16-12(9)8-20-14-17-11-4-2-3-5-13(11)18(14)19/h2-7,19H,8H2,1H3
InChIKeyPXMSVCAGVNPDRW-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.92
Rot. Bonds3

About 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole

2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole (PubChem CID 90709374) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole
PubChem CID90709374
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole
SMILESCc1c(Cl)ccnc1CSc1nc2ccccc2n1O
InChIInChI=1S/C14H12ClN3OS/c1-9-10(15)6-7-16-12(9)8-20-14-17-11-4-2-3-5-13(11)18(14)19/h2-7,19H,8H2,1H3
InChIKeyPXMSVCAGVNPDRW-UHFFFAOYSA-N
XLogP3.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]benzimidazol-1-yl]methanol
CID 14877893
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789
1-(1-methyltetrazol-5-yl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole
CID 135230434
ethyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
CID 139756456
1-benzyl-2-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]benzimidazole
CID 23610017
2-(furan-2-yl)-5-methyl-4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,3-oxazole
CID 60611530
ethyl 2-[methyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]amino]ethyl carbonate
CID 89468538
methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
CID 56697290
N-[1-(2-chlorophenyl)ethylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 3819255
phenacyl 2-[[3-methyl-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]-2-pyridinyl]methylsulfanyl]benzimidazole-1-carboxylate
CID 139756521
ethyl 2-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]benzimidazole-1-carbonyl]-propan-2-ylamino]ethyl carbonate
CID 89468563
1-(1-hydroxybenzimidazol-2-yl)ethanol
CID 83387830

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole?
The IUPAC name of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole (CID 90709374) is 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole.
What is the SMILES notation for 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole?
The canonical SMILES for 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole is Cc1c(Cl)ccnc1CSc1nc2ccccc2n1O.
What is the InChIKey of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole?
The InChIKey is PXMSVCAGVNPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-10(15)6-7-16-12(9)8-20-14-17-11-4-2-3-5-13(11)18(14)19/h2-7,19H,8H2,1H3.
What are the key properties of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole?
2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole has a molecular weight of 305.79 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1-hydroxybenzimidazole is sourced from PubChem (CID 90709374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).