(5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one

C17H12ClFN2OS — CID 46246781

IUPAC(5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one
SMILESCSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN2OS/c1-23-17-20-15(9-11-5-3-2-4-6-11)16(22)21(17)12-7-8-14(19)13(18)10-12/h2-10H,1H3/b15-9+
InChIKeyKKFMQQWUCJPBRJ-OQLLNIDSSA-N
MW346.81 g/mol
LogP4.59
Rot. Bonds2

About (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one

(5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one (PubChem CID 46246781) has the molecular formula C17H12ClFN2OS and a molecular weight of 346.81 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one
PubChem CID46246781
Molecular FormulaC17H12ClFN2OS
Molecular Weight346.81 g/mol
Exact Mass346.03
IUPAC Name(5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one
SMILESCSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClFN2OS/c1-23-17-20-15(9-11-5-3-2-4-6-11)16(22)21(17)12-7-8-14(19)13(18)10-12/h2-10H,1H3/b15-9+
InChIKeyKKFMQQWUCJPBRJ-OQLLNIDSSA-N
XLogP4.59
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,Z)-5-(2-Chloro-benzylidene)-2-isopropylimino-3-phenyl-thiazolidin-4-one
CID 46237047
N-[4-[(E)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 135620566
(4Z)-2-(3-chloroanilino)-4-[(3-fluorophenyl)methylidene]-1H-imidazol-5-one
CID 136032591
5-[(4-Chlorophenyl)methylidene]-3-(4-fluorophenyl)-2-phenylimidazol-4-one
CID 2732485
(5Z)-5-[(4-chlorophenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 5892306
3-(5-Chloro-2-methylphenyl)-2-ethylsulfanyl-3,5-dihydroimidazol-4-one
CID 9795388
3-(3-Chloro-4-methylphenyl)-2-ethylsulfanyl-3,5-dihydroimidazol-4-one
CID 44295501
3-(3-Chloro-2-methylphenyl)-2-ethylsulfanyl-3,5-dihydroimidazol-4-one
CID 44295791
2-Benzylsulfanyl-3-(5-chloro-2-methylphenyl)-3,5-dihydroimidazol-4-one
CID 44295815
4-{[4-(4-Chlorophenyl)-3-prop-2-enyl(1,3-thiazolin-2-ylidene)]azamethyl}-2,3-d imethyl-1-phenyl-3-pyrazolin-5-one
CID 1271415
4(3H)-Pyrimidinone, 3-(5-chloro-2-methylphenyl)-2-(methylthio)-
CID 3021382
4(3H)-Pyrimidinone, 3-(3-fluorophenyl)-2-(methylthio)-6-phenyl-
CID 3021385

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one?
The IUPAC name of (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one (CID 46246781) is (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one is CSC1=N/C(=C/c2ccccc2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one?
The InChIKey is KKFMQQWUCJPBRJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12ClFN2OS/c1-23-17-20-15(9-11-5-3-2-4-6-11)16(22)21(17)12-7-8-14(19)13(18)10-12/h2-10H,1H3/b15-9+.
What are the key properties of (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one?
(5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one has a molecular weight of 346.81 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-(3-chloro-4-fluorophenyl)-2-methylsulfanylimidazol-4-one is sourced from PubChem (CID 46246781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).