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

C14H12ClN3S — CID 11522109

IUPAC2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCc1c(Cl)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
InChIKeyNKBICFMRRCFCFT-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.21
Rot. Bonds3

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

2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 11522109) has the molecular formula C14H12ClN3S and a molecular weight of 289.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
PubChem CID11522109
Molecular FormulaC14H12ClN3S
Molecular Weight289.79 g/mol
Exact Mass289.04
IUPAC Name2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
SMILESCc1c(Cl)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
InChIKeyNKBICFMRRCFCFT-UHFFFAOYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole (CID 11522109) is 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is Cc1c(Cl)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is NKBICFMRRCFCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3S/c1-9-10(15)6-7-16-13(9)8-19-14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole?
2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 289.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 11522109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).