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

C25H21ClN2O2S — CID 4258845

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

5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4258845) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4258845
• Molecular Formula: C25H21ClN2O2S
• Molecular Weight: 448.98 g/mol
• Exact Mass: 448.10
• IUPAC Name: 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(Cl)cc1C=C1S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O
• InChI: InChI=1S/C25H21ClN2O2S/c1-16-4-9-20(10-5-16)27-25-28(21-11-6-17(2)7-12-21)24(29)23(31-25)15-18-14-19(26)8-13-22(18)30-3/h4-15H,1-3H3/b23-15?,27-25-
• InChIKey: MTZVPOYKYSIUND-WTNMUKLWSA-N
• XLogP: 6.77
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.98
LogP ≤ 5	6.77
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 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 4258845) is 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(Cl)cc1C=C1S/C(=N\c2ccc(C)cc2)N(c2ccc(C)cc2)C1=O.

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

The InChIKey is MTZVPOYKYSIUND-WTNMUKLWSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-16-4-9-20(10-5-16)27-25-28(21-11-6-17(2)7-12-21)24(29)23(31-25)15-18-14-19(26)8-13-22(18)30-3/h4-15H,1-3H3/b23-15?,27-25-.

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

5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 448.98 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(4-methylphenyl)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4258845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).