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

C25H25N3O3S2 — CID 46827811

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

3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 46827811) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one
• PubChem CID: 46827811
• Molecular Formula: C25H25N3O3S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.13
• IUPAC Name: 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one
• SMILES: COc1ccc(/C=C2\N=C(SCCn3c(C)csc3=O)N(c3cc(C)cc(C)c3)C2=O)cc1
• InChI: InChI=1S/C25H25N3O3S2/c1-16-11-17(2)13-20(12-16)28-23(29)22(14-19-5-7-21(31-4)8-6-19)26-24(28)32-10-9-27-18(3)15-33-25(27)30/h5-8,11-15H,9-10H2,1-4H3/b22-14-
• InChIKey: HTQDJKBVZHUXCU-HMAPJEAMSA-N
• XLogP: 5.02
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one?

The IUPAC name of 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one (CID 46827811) is 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one.

What is the SMILES notation for 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one?

The canonical SMILES for 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one is COc1ccc(/C=C2\N=C(SCCn3c(C)csc3=O)N(c3cc(C)cc(C)c3)C2=O)cc1.

What is the InChIKey of 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one?

The InChIKey is HTQDJKBVZHUXCU-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-16-11-17(2)13-20(12-16)28-23(29)22(14-19-5-7-21(31-4)8-6-19)26-24(28)32-10-9-27-18(3)15-33-25(27)30/h5-8,11-15H,9-10H2,1-4H3/b22-14-.

What are the key properties of 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one?

3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 479.63 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylethyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 46827811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).