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

C19H17Cl2N3OS — CID 72725168

IUPAC2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESCc1nc(SCC(=O)c2ccc(Cl)c(Cl)c2)n(Nc2ccccc2)c1C
InChIInChI=1S/C19H17Cl2N3OS/c1-12-13(2)24(23-15-6-4-3-5-7-15)19(22-12)26-11-18(25)14-8-9-16(20)17(21)10-14/h3-10,23H,11H2,1-2H3
InChIKeyJVAWFRKQIKDZAC-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.66
Rot. Bonds6

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

2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone (PubChem CID 72725168) has the molecular formula C19H17Cl2N3OS and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
PubChem CID72725168
Molecular FormulaC19H17Cl2N3OS
Molecular Weight406.34 g/mol
Exact Mass405.05
IUPAC Name2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESCc1nc(SCC(=O)c2ccc(Cl)c(Cl)c2)n(Nc2ccccc2)c1C
InChIInChI=1S/C19H17Cl2N3OS/c1-12-13(2)24(23-15-6-4-3-5-7-15)19(22-12)26-11-18(25)14-8-9-16(20)17(21)10-14/h3-10,23H,11H2,1-2H3
InChIKeyJVAWFRKQIKDZAC-UHFFFAOYSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.66
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-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone (CID 72725168) is 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone is Cc1nc(SCC(=O)c2ccc(Cl)c(Cl)c2)n(Nc2ccccc2)c1C.
What is the InChIKey of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is JVAWFRKQIKDZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3OS/c1-12-13(2)24(23-15-6-4-3-5-7-15)19(22-12)26-11-18(25)14-8-9-16(20)17(21)10-14/h3-10,23H,11H2,1-2H3.
What are the key properties of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 406.34 g/mol, XLogP of 5.66, 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-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 72725168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).