2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone

C23H17ClF2N2O2S — CID 3290301

IUPAC2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H17ClF2N2O2S/c24-17-8-11-20-19(12-17)27-23(28(20)13-15-4-2-1-3-5-15)31-14-21(29)16-6-9-18(10-7-16)30-22(25)26/h1-12,22H,13-14H2
InChIKeyJPWXSESHESKOCF-UHFFFAOYSA-N
MW458.92 g/mol
LogP6.31
Rot. Bonds8

About 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone (PubChem CID 3290301) has the molecular formula C23H17ClF2N2O2S and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone
PubChem CID3290301
Molecular FormulaC23H17ClF2N2O2S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone
SMILESO=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H17ClF2N2O2S/c24-17-8-11-20-19(12-17)27-23(28(20)13-15-4-2-1-3-5-15)31-14-21(29)16-6-9-18(10-7-16)30-22(25)26/h1-12,22H,13-14H2
InChIKeyJPWXSESHESKOCF-UHFFFAOYSA-N
XLogP6.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone (CID 3290301) is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone is O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone?
The InChIKey is JPWXSESHESKOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2S/c24-17-8-11-20-19(12-17)27-23(28(20)13-15-4-2-1-3-5-15)31-14-21(29)16-6-9-18(10-7-16)30-22(25)26/h1-12,22H,13-14H2.
What are the key properties of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone?
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone has a molecular weight of 458.92 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-[4-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 3290301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).