(5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one

C19H17ClN2OS — CID 23863193

IUPAC(5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one
SMILESCCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H17ClN2OS/c1-3-24-19-21-17(11-14-7-5-4-6-8-14)18(23)22(19)15-10-9-13(2)16(20)12-15/h4-12H,3H2,1-2H3/b17-11-
InChIKeyPBCAMATVJVAHLS-BOPFTXTBSA-N
MW356.88 g/mol
LogP5.15
Rot. Bonds3

About (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one

(5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one (PubChem CID 23863193) has the molecular formula C19H17ClN2OS and a molecular weight of 356.88 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one
PubChem CID23863193
Molecular FormulaC19H17ClN2OS
Molecular Weight356.88 g/mol
Exact Mass356.08
IUPAC Name(5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one
SMILESCCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H17ClN2OS/c1-3-24-19-21-17(11-14-7-5-4-6-8-14)18(23)22(19)15-10-9-13(2)16(20)12-15/h4-12H,3H2,1-2H3/b17-11-
InChIKeyPBCAMATVJVAHLS-BOPFTXTBSA-N
XLogP5.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.88
LogP ≤ 55.15
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)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one (CID 23863193) is (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one is CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1.
What is the InChIKey of (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one?
The InChIKey is PBCAMATVJVAHLS-BOPFTXTBSA-N. The full InChI is InChI=1S/C19H17ClN2OS/c1-3-24-19-21-17(11-14-7-5-4-6-8-14)18(23)22(19)15-10-9-13(2)16(20)12-15/h4-12H,3H2,1-2H3/b17-11-.
What are the key properties of (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one?
(5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one has a molecular weight of 356.88 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(3-chloro-4-methylphenyl)-2-ethylsulfanylimidazol-4-one is sourced from PubChem (CID 23863193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).