(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one

C17H17ClN2OS — CID 5470564

IUPAC(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1SC/C=C/C
InChIInChI=1S/C17H17ClN2OS/c1-3-5-11-22-17-19-15(16(21)20(17)10-4-2)12-13-6-8-14(18)9-7-13/h3-9,12H,2,10-11H2,1H3/b5-3+,15-12-
InChIKeyJKUMZQSHTZCZKL-ALFMNPPXSA-N
MW332.86 g/mol
LogP4.37
Rot. Bonds5

About (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one

(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one (PubChem CID 5470564) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one
PubChem CID5470564
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one
SMILESC=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1SC/C=C/C
InChIInChI=1S/C17H17ClN2OS/c1-3-5-11-22-17-19-15(16(21)20(17)10-4-2)12-13-6-8-14(18)9-7-13/h3-9,12H,2,10-11H2,1H3/b5-3+,15-12-
InChIKeyJKUMZQSHTZCZKL-ALFMNPPXSA-N
XLogP4.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.37
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)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one?
The IUPAC name of (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one (CID 5470564) is (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one.
What is the SMILES notation for (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one?
The canonical SMILES for (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one is C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1SC/C=C/C.
What is the InChIKey of (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one?
The InChIKey is JKUMZQSHTZCZKL-ALFMNPPXSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-3-5-11-22-17-19-15(16(21)20(17)10-4-2)12-13-6-8-14(18)9-7-13/h3-9,12H,2,10-11H2,1H3/b5-3+,15-12-.
What are the key properties of (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one?
(5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one has a molecular weight of 332.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-but-2-enyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-prop-2-enylimidazol-4-one is sourced from PubChem (CID 5470564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).