(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one

C23H18ClN3OS — CID 11235487

IUPAC(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)N=C(SCc2ccccc2)N1Nc1ccccc1
InChIInChI=1S/C23H18ClN3OS/c24-19-13-11-17(12-14-19)15-21-22(28)27(26-20-9-5-2-6-10-20)23(25-21)29-16-18-7-3-1-4-8-18/h1-15,26H,16H2/b21-15-
InChIKeyXAFLJUBYDIEOIH-QNGOZBTKSA-N
MW419.94 g/mol
LogP5.84
Rot. Bonds5

About (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one

(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one (PubChem CID 11235487) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one
PubChem CID11235487
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one
SMILESO=C1/C(=C/c2ccc(Cl)cc2)N=C(SCc2ccccc2)N1Nc1ccccc1
InChIInChI=1S/C23H18ClN3OS/c24-19-13-11-17(12-14-19)15-21-22(28)27(26-20-9-5-2-6-10-20)23(25-21)29-16-18-7-3-1-4-8-18/h1-15,26H,16H2/b21-15-
InChIKeyXAFLJUBYDIEOIH-QNGOZBTKSA-N
XLogP5.84
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-anilino-2-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]imidazol-4-one
CID 1034537
(5Z)-5-[(4-chlorophenyl)methylidene]-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,4-dimethylphenyl)imidazol-4-one
CID 18532298
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylidene]-2-methylsulfanylimidazol-4-one
CID 2726724
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
(5Z)-2-benzylsulfanyl-3-(4-chloro-3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]imidazol-4-one
CID 16503311
2-(4-chlorophenyl)-N-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]acetamide
CID 10622588
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(1H-indol-6-yl)acetamide
CID 19058775
(5E)-3-(4-methoxyanilino)-5-[(4-methoxyphenyl)methylidene]-2-phenylimidazol-4-one
CID 1273965
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
2-[(4E)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393439
2-[(4Z)-1-benzyl-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetic acid
CID 2393441

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one (CID 11235487) is (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one is O=C1/C(=C/c2ccc(Cl)cc2)N=C(SCc2ccccc2)N1Nc1ccccc1.
What is the InChIKey of (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one?
The InChIKey is XAFLJUBYDIEOIH-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c24-19-13-11-17(12-14-19)15-21-22(28)27(26-20-9-5-2-6-10-20)23(25-21)29-16-18-7-3-1-4-8-18/h1-15,26H,16H2/b21-15-.
What are the key properties of (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one?
(5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one has a molecular weight of 419.94 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-anilino-2-benzylsulfanyl-5-[(4-chlorophenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 11235487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).