(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C25H19Cl3N2O2S — CID 126094158

About (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126094158) has the molecular formula C25H19Cl3N2O2S and a molecular weight of 517.87 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126094158
• Molecular Formula: C25H19Cl3N2O2S
• Molecular Weight: 517.87 g/mol
• Exact Mass: 516.02
• IUPAC Name: (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl
• InChI: InChI=1S/C25H19Cl3N2O2S/c1-14-4-7-17(12-19(14)26)29-25-30(18-8-5-15(2)20(27)13-18)24(31)23(33-25)11-16-6-9-22(32-3)21(28)10-16/h4-13H,1-3H3/b23-11+,29-25-
• InChIKey: ZRFCSDUIZIQOKT-AIIFAOTASA-N
• XLogP: 8.08
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	8.08
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 (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 126094158) is (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl.

What is the InChIKey of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is ZRFCSDUIZIQOKT-AIIFAOTASA-N. The full InChI is InChI=1S/C25H19Cl3N2O2S/c1-14-4-7-17(12-19(14)26)29-25-30(18-8-5-15(2)20(27)13-18)24(31)23(33-25)11-16-6-9-22(32-3)21(28)10-16/h4-13H,1-3H3/b23-11+,29-25-.

What are the key properties of (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 517.87 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126094158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).