2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone

C19H18ClN3OS — CID 72725166

IUPAC2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone
SMILESCc1nc(SCC(=O)c2cccc(Cl)c2)n(Nc2ccccc2)c1C
InChIInChI=1S/C19H18ClN3OS/c1-13-14(2)23(22-17-9-4-3-5-10-17)19(21-13)25-12-18(24)15-7-6-8-16(20)11-15/h3-11,22H,12H2,1-2H3
InChIKeyFMQKOCTXBRSSLV-UHFFFAOYSA-N
MW371.89 g/mol
LogP5.00
Rot. Bonds6

About 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone

2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone (PubChem CID 72725166) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone
PubChem CID72725166
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone
SMILESCc1nc(SCC(=O)c2cccc(Cl)c2)n(Nc2ccccc2)c1C
InChIInChI=1S/C19H18ClN3OS/c1-13-14(2)23(22-17-9-4-3-5-10-17)19(21-13)25-12-18(24)15-7-6-8-16(20)11-15/h3-11,22H,12H2,1-2H3
InChIKeyFMQKOCTXBRSSLV-UHFFFAOYSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.89
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone?
The IUPAC name of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone (CID 72725166) is 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone.
What is the SMILES notation for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone?
The canonical SMILES for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone is Cc1nc(SCC(=O)c2cccc(Cl)c2)n(Nc2ccccc2)c1C.
What is the InChIKey of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone?
The InChIKey is FMQKOCTXBRSSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-13-14(2)23(22-17-9-4-3-5-10-17)19(21-13)25-12-18(24)15-7-6-8-16(20)11-15/h3-11,22H,12H2,1-2H3.
What are the key properties of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone?
2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone has a molecular weight of 371.89 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3-chlorophenyl)ethanone is sourced from PubChem (CID 72725166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).