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

C26H23ClN2O3S — CID 5073911

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

5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 5073911) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 5073911
• Molecular Formula: C26H23ClN2O3S
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.11
• IUPAC Name: 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(Cl)c1OC
• InChI: InChI=1S/C26H23ClN2O3S/c1-16-9-5-7-11-20(16)28-26-29(21-12-8-6-10-17(21)2)25(30)23(33-26)15-18-13-19(27)24(32-4)22(14-18)31-3/h5-15H,1-4H3/b23-15?,28-26-
• InChIKey: JMTNPLXJPNXYQZ-OIRCEPEZSA-N
• XLogP: 6.78
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.00
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 5073911) is 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\c3ccccc3C)N(c3ccccc3C)C2=O)cc(Cl)c1OC.

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

The InChIKey is JMTNPLXJPNXYQZ-OIRCEPEZSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-16-9-5-7-11-20(16)28-26-29(21-12-8-6-10-17(21)2)25(30)23(33-26)15-18-13-19(27)24(32-4)22(14-18)31-3/h5-15H,1-4H3/b23-15?,28-26-.

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

5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 479.00 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5073911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).