3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

C25H24N2OS2 — CID 4668170

About 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4668170) has the molecular formula C25H24N2OS2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4668170
• Molecular Formula: C25H24N2OS2
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.13
• IUPAC Name: 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\SC(=Cc3sccc3C)C(=O)N2c2ccc(C)c(C)c2)cc1C
• InChI: InChI=1S/C25H24N2OS2/c1-15-6-8-20(12-18(15)4)26-25-27(21-9-7-16(2)19(5)13-21)24(28)23(30-25)14-22-17(3)10-11-29-22/h6-14H,1-5H3/b23-14?,26-25-
• InChIKey: FIJWMXCSVRBIGI-ASJAJVQQSA-N
• XLogP: 7.10
• TPSA: 32.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 4668170) is 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\SC(=Cc3sccc3C)C(=O)N2c2ccc(C)c(C)c2)cc1C.

What is the InChIKey of 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is FIJWMXCSVRBIGI-ASJAJVQQSA-N. The full InChI is InChI=1S/C25H24N2OS2/c1-15-6-8-20(12-18(15)4)26-25-27(21-9-7-16(2)19(5)13-21)24(28)23(30-25)14-22-17(3)10-11-29-22/h6-14H,1-5H3/b23-14?,26-25-.

What are the key properties of 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?

3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 432.61 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4668170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).