2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole

C16H14ClFN2S — CID 880516

IUPAC2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole
SMILESCc1ccc2[nH]c(SCc3ccc(F)cc3Cl)nc2c1C
InChIInChI=1S/C16H14ClFN2S/c1-9-3-6-14-15(10(9)2)20-16(19-14)21-8-11-4-5-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyNZEOOKQHVISWKM-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.26
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole

2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole (PubChem CID 880516) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole
PubChem CID880516
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole
SMILESCc1ccc2[nH]c(SCc3ccc(F)cc3Cl)nc2c1C
InChIInChI=1S/C16H14ClFN2S/c1-9-3-6-14-15(10(9)2)20-16(19-14)21-8-11-4-5-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyNZEOOKQHVISWKM-UHFFFAOYSA-N
XLogP5.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole (CID 880516) is 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole is Cc1ccc2[nH]c(SCc3ccc(F)cc3Cl)nc2c1C.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole?
The InChIKey is NZEOOKQHVISWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c1-9-3-6-14-15(10(9)2)20-16(19-14)21-8-11-4-5-12(18)7-13(11)17/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole?
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole has a molecular weight of 320.82 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1H-benzimidazole is sourced from PubChem (CID 880516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).