2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone

C18H17ClN2OS — CID 2810810

IUPAC2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyCARBQVGQWBIIAD-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.25
Rot. Bonds5

About 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone

2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone (PubChem CID 2810810) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
PubChem CID2810810
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21
InChIInChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3
InChIKeyCARBQVGQWBIIAD-UHFFFAOYSA-N
XLogP5.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-{[2-(methylsulfanyl)-1H-benzimidazol-1-yl]acetyl}benzenesulfonamide
CID 52948178
4-chloro-N-{1-[2-(dimethylamino)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 765689
2-[2-[(3-Acetylphenyl)methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11544651
2-Benzoimidazol-1-yl-1-(4-chloro-phenyl)-ethanone
CID 2992089
Butyrophenone, 4'-fluoro-4-(4-(2-methylthiobenzimidazol-1-yl)piperidino)-
CID 42537
2-Chloro-4-{[2-(methylthio)-1H-benzimidazol-1-yl]acetyl}-benzenesulfonamide (2j)
CID 129627001
N-(4-Acetyl-phenyl)-2-(1-ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetamide
CID 645892
4-chloro-N-{1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 1378950
3-hydroxy-10-(2-oxo-2-phenylethyl)-3,4-dihydro-2H-[1,3]thiazino[3,2-a][3,1]benzimidazol-10-ium bromide
CID 2860359
2-{2-[2-(4-Fluoro-phenyl)-2-oxo-ethylsulfanyl]-benzoimidazol-1-yl}-N-isopropyl-acetamide
CID 3224826
3-(1-Benzyl-5-chlorobenzimidazol-2-yl)sulfanyloxolan-2-one
CID 4884388
N-(4-chlorobenzyl)-2-[(4-fluorobenzyl)thio]-1-methyl-1H-benzimidazole-6-carboxamide
CID 16011544

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone (CID 2810810) is 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone is CC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is CARBQVGQWBIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-12(2)21-16-9-8-14(19)10-15(16)20-18(21)23-11-17(22)13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone?
2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 344.87 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 2810810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).