(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one

C18H22N2O2S — CID 146019838

IUPAC(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(/C=C(\SC)C(C)C)N(C)C2=O)cc1
InChIInChI=1S/C18H22N2O2S/c1-12(2)16(23-5)11-17-19-15(18(21)20(17)3)10-13-6-8-14(22-4)9-7-13/h6-12H,1-5H3/b15-10-,16-11-
InChIKeyQZWDRMFXOGJZRX-XCMCHEKJSA-N
MW330.45 g/mol
LogP3.81
Rot. Bonds5

About (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one

(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one (PubChem CID 146019838) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one
PubChem CID146019838
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(/C=C(\SC)C(C)C)N(C)C2=O)cc1
InChIInChI=1S/C18H22N2O2S/c1-12(2)16(23-5)11-17-19-15(18(21)20(17)3)10-13-6-8-14(22-4)9-7-13/h6-12H,1-5H3/b15-10-,16-11-
InChIKeyQZWDRMFXOGJZRX-XCMCHEKJSA-N
XLogP3.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(E)-2-phenylethenyl]imidazol-4-one
CID 102212910
(5E)-2-(furan-2-yl)-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one
CID 11254546
(5Z)-2-anilino-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one
CID 13436397
dimethyl (2S)-2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-5-oxoimidazol-1-yl]butanedioate
CID 46242611
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-[(E)-prop-1-enyl]imidazol-4-one
CID 70809012
CID 155758728
CID 155758728
(2R)-2-[(4Z)-1-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 2619556
(5Z)-3-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(2-methylpropylsulfanyl)imidazol-4-one
CID 2653374
(2S)-2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylpropanamide
CID 7440083
CID 155758715
CID 155758715
2-[(4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 5078039
(2Z)-6-chloro-2-[(4-methoxyphenyl)methylidene]imidazo[1,2-a]pyridin-3-one
CID 134134206

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one?
The IUPAC name of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one (CID 146019838) is (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one?
The canonical SMILES for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one is COc1ccc(/C=C2\N=C(/C=C(\SC)C(C)C)N(C)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one?
The InChIKey is QZWDRMFXOGJZRX-XCMCHEKJSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12(2)16(23-5)11-17-19-15(18(21)20(17)3)10-13-6-8-14(22-4)9-7-13/h6-12H,1-5H3/b15-10-,16-11-.
What are the key properties of (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one?
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one has a molecular weight of 330.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(Z)-3-methyl-2-methylsulfanylbut-1-enyl]imidazol-4-one is sourced from PubChem (CID 146019838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).