(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one

C25H23N3O2S — CID 35163914

IUPAC(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCc3cccnc3)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C25H23N3O2S/c1-17-11-18(2)13-21(12-17)28-24(29)23(14-19-6-8-22(30-3)9-7-19)27-25(28)31-16-20-5-4-10-26-15-20/h4-15H,16H2,1-3H3/b23-14-
InChIKeyNTFCWLICYPTCFT-UCQKPKSFSA-N
MW429.55 g/mol
LogP5.38
Rot. Bonds5

About (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one

(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one (PubChem CID 35163914) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
PubChem CID35163914
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(SCc3cccnc3)N(c3cc(C)cc(C)c3)C2=O)cc1
InChIInChI=1S/C25H23N3O2S/c1-17-11-18(2)13-21(12-17)28-24(29)23(14-19-6-8-22(30-3)9-7-19)27-25(28)31-16-20-5-4-10-26-15-20/h4-15H,16H2,1-3H3/b23-14-
InChIKeyNTFCWLICYPTCFT-UCQKPKSFSA-N
XLogP5.38
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?
The IUPAC name of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one (CID 35163914) is (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one.
What is the SMILES notation for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?
The canonical SMILES for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one is COc1ccc(/C=C2\N=C(SCc3cccnc3)N(c3cc(C)cc(C)c3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?
The InChIKey is NTFCWLICYPTCFT-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-11-18(2)13-21(12-17)28-24(29)23(14-19-6-8-22(30-3)9-7-19)27-25(28)31-16-20-5-4-10-26-15-20/h4-15H,16H2,1-3H3/b23-14-.
What are the key properties of (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one?
(5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one has a molecular weight of 429.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-(pyridin-3-ylmethylsulfanyl)imidazol-4-one is sourced from PubChem (CID 35163914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).