(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one

C24H23N3O2S2 — CID 30396523

IUPAC(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCc3csc(C)n3)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C24H23N3O2S2/c1-15-9-16(2)11-20(10-15)27-23(28)22(12-18-5-7-21(29-4)8-6-18)26-24(27)31-14-19-13-30-17(3)25-19/h5-13H,14H2,1-4H3/b22-12-
InChIKeyOCXIOYHFJFIUOZ-UUYOSTAYSA-N
MW449.60 g/mol
LogP5.75
Rot. Bonds5

About (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one (PubChem CID 30396523) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one
PubChem CID30396523
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCc3csc(C)n3)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C24H23N3O2S2/c1-15-9-16(2)11-20(10-15)27-23(28)22(12-18-5-7-21(29-4)8-6-18)26-24(27)31-14-19-13-30-17(3)25-19/h5-13H,14H2,1-4H3/b22-12-
InChIKeyOCXIOYHFJFIUOZ-UUYOSTAYSA-N
XLogP5.75
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one?
The IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one (CID 30396523) is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one?
The canonical SMILES for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3csc(C)n3)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one?
The InChIKey is OCXIOYHFJFIUOZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-15-9-16(2)11-20(10-15)27-23(28)22(12-18-5-7-21(29-4)8-6-18)26-24(27)31-14-19-13-30-17(3)25-19/h5-13H,14H2,1-4H3/b22-12-.
What are the key properties of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one?
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one has a molecular weight of 449.60 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 30396523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).