(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one

C16H15ClN2OS — CID 5470558

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one
SMILESC=CCSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C
InChIInChI=1S/C16H15ClN2OS/c1-3-9-19-15(20)14(18-16(19)21-10-4-2)11-12-5-7-13(17)8-6-12/h3-8,11H,1-2,9-10H2/b14-11-
InChIKeyUOBAHPXCGXIHJZ-KAMYIIQDSA-N
MW318.83 g/mol
LogP3.98
Rot. Bonds5

About (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one

(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one (PubChem CID 5470558) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one
PubChem CID5470558
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one
SMILESC=CCSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C
InChIInChI=1S/C16H15ClN2OS/c1-3-9-19-15(20)14(18-16(19)21-10-4-2)11-12-5-7-13(17)8-6-12/h3-8,11H,1-2,9-10H2/b14-11-
InChIKeyUOBAHPXCGXIHJZ-KAMYIIQDSA-N
XLogP3.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one (CID 5470558) is (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one is C=CCSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CC=C.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one?
The InChIKey is UOBAHPXCGXIHJZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-3-9-19-15(20)14(18-16(19)21-10-4-2)11-12-5-7-13(17)8-6-12/h3-8,11H,1-2,9-10H2/b14-11-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one has a molecular weight of 318.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-3-prop-2-enyl-2-prop-2-enylsulfanylimidazol-4-one is sourced from PubChem (CID 5470558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).