2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

C15H12ClFN2OS — CID 134065477

IUPAC2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(Cl)cc3F)[nH]c2c1
InChIInChI=1S/C15H12ClFN2OS/c1-20-11-4-5-13-14(7-11)19-15(18-13)21-8-9-2-3-10(16)6-12(9)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyXHYLIDIWDLKQCD-UHFFFAOYSA-N
MW322.79 g/mol
LogP4.66
Rot. Bonds4

About 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole

2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (PubChem CID 134065477) has the molecular formula C15H12ClFN2OS and a molecular weight of 322.79 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
PubChem CID134065477
Molecular FormulaC15H12ClFN2OS
Molecular Weight322.79 g/mol
Exact Mass322.03
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ccc(Cl)cc3F)[nH]c2c1
InChIInChI=1S/C15H12ClFN2OS/c1-20-11-4-5-13-14(7-11)19-15(18-13)21-8-9-2-3-10(16)6-12(9)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyXHYLIDIWDLKQCD-UHFFFAOYSA-N
XLogP4.66
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
2-(4-chloro-2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65018051
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63639169
4-chloro-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80735327
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 65327093
5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 62482154
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole (CID 134065477) is 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCc3ccc(Cl)cc3F)[nH]c2c1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
The InChIKey is XHYLIDIWDLKQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2OS/c1-20-11-4-5-13-14(7-11)19-15(18-13)21-8-9-2-3-10(16)6-12(9)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole?
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole has a molecular weight of 322.79 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 134065477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).