5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H20N2O3S — CID 4252195

About 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4252195) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4252195
• Molecular Formula: C25H20N2O3S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.12
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\SC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H20N2O3S/c1-16-3-8-19(9-4-16)26-25-27(20-10-5-17(2)6-11-20)24(28)23(31-25)14-18-7-12-21-22(13-18)30-15-29-21/h3-14H,15H2,1-2H3/b23-14?,26-25-
• InChIKey: QEPHNXKTLMAJFR-ASJAJVQQSA-N
• XLogP: 5.84
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 4252195) is 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\SC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QEPHNXKTLMAJFR-ASJAJVQQSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-16-3-8-19(9-4-16)26-25-27(20-10-5-17(2)6-11-20)24(28)23(31-25)14-18-7-12-21-22(13-18)30-15-29-21/h3-14H,15H2,1-2H3/b23-14?,26-25-.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 428.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylidene)-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4252195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).