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

C22H16Cl2N2OS2 — CID 4689596

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

3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 4689596) has the molecular formula C22H16Cl2N2OS2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
• PubChem CID: 4689596
• Molecular Formula: C22H16Cl2N2OS2
• Molecular Weight: 459.42 g/mol
• Exact Mass: 458.01
• IUPAC Name: 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(/N=C2\SC(=Cc3ccsc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C22H16Cl2N2OS2/c1-13-3-5-16(10-18(13)23)25-22-26(17-6-4-14(2)19(24)11-17)21(27)20(29-22)9-15-7-8-28-12-15/h3-12H,1-2H3/b20-9?,25-22-
• InChIKey: VNTLREZGJMEABG-PFQKENSTSA-N
• XLogP: 7.48
• TPSA: 32.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 4689596) is 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\SC(=Cc3ccsc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is VNTLREZGJMEABG-PFQKENSTSA-N. The full InChI is InChI=1S/C22H16Cl2N2OS2/c1-13-3-5-16(10-18(13)23)25-22-26(17-6-4-14(2)19(24)11-17)21(27)20(29-22)9-15-7-8-28-12-15/h3-12H,1-2H3/b20-9?,25-22-.

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

3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 459.42 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4689596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).