(5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one

C29H21ClN2OS — CID 34885580

IUPAC(5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C(/Sc2ccc(Cl)cc2)c2ccccc2)N=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H21ClN2OS/c30-24-16-18-25(19-17-24)34-27(22-12-6-2-7-13-22)26-29(33)32(20-21-10-4-1-5-11-21)28(31-26)23-14-8-3-9-15-23/h1-19H,20H2/b27-26-
InChIKeyGQASKJVJXLAVMQ-RQZHXJHFSA-N
MW481.02 g/mol
LogP7.29
Rot. Bonds6

About (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one

(5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one (PubChem CID 34885580) has the molecular formula C29H21ClN2OS and a molecular weight of 481.02 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one
PubChem CID34885580
Molecular FormulaC29H21ClN2OS
Molecular Weight481.02 g/mol
Exact Mass480.11
IUPAC Name(5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one
SMILESO=C1/C(=C(/Sc2ccc(Cl)cc2)c2ccccc2)N=C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H21ClN2OS/c30-24-16-18-25(19-17-24)34-27(22-12-6-2-7-13-22)26-29(33)32(20-21-10-4-1-5-11-21)28(31-26)23-14-8-3-9-15-23/h1-19H,20H2/b27-26-
InChIKeyGQASKJVJXLAVMQ-RQZHXJHFSA-N
XLogP7.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 57.29
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one (CID 34885580) is (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one is O=C1/C(=C(/Sc2ccc(Cl)cc2)c2ccccc2)N=C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one?
The InChIKey is GQASKJVJXLAVMQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C29H21ClN2OS/c30-24-16-18-25(19-17-24)34-27(22-12-6-2-7-13-22)26-29(33)32(20-21-10-4-1-5-11-21)28(31-26)23-14-8-3-9-15-23/h1-19H,20H2/b27-26-.
What are the key properties of (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one?
(5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one has a molecular weight of 481.02 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(4-chlorophenyl)sulfanyl-phenylmethylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 34885580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).