[3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone

C16H10ClFN2OS — CID 11163378

IUPAC[3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1ccn(-c2ccc(F)cc2Cl)c1=S
InChIInChI=1S/C16H10ClFN2OS/c17-13-10-12(18)6-7-14(13)19-8-9-20(16(19)22)15(21)11-4-2-1-3-5-11/h1-10H
InChIKeyUJLOHNIECLVTIO-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.49
Rot. Bonds2

About [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone

[3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone (PubChem CID 11163378) has the molecular formula C16H10ClFN2OS and a molecular weight of 332.79 g/mol. Its IUPAC name is [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone
PubChem CID11163378
Molecular FormulaC16H10ClFN2OS
Molecular Weight332.79 g/mol
Exact Mass332.02
IUPAC Name[3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1ccn(-c2ccc(F)cc2Cl)c1=S
InChIInChI=1S/C16H10ClFN2OS/c17-13-10-12(18)6-7-14(13)19-8-9-20(16(19)22)15(21)11-4-2-1-3-5-11/h1-10H
InChIKeyUJLOHNIECLVTIO-UHFFFAOYSA-N
XLogP4.49
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-(2-chloro-4-fluorophenyl)pyrazole
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3-(2-chloro-4-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115932773
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
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acetic acid;1,2-dichloro-4-fluorobenzene
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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The IUPAC name of [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone (CID 11163378) is [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1ccn(-c2ccc(F)cc2Cl)c1=S.
What is the InChIKey of [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The InChIKey is UJLOHNIECLVTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2OS/c17-13-10-12(18)6-7-14(13)19-8-9-20(16(19)22)15(21)11-4-2-1-3-5-11/h1-10H.
What are the key properties of [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
[3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone has a molecular weight of 332.79 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-fluorophenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 11163378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).