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

C19H16Cl2N2O3S — CID 135708565

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

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135708565) has the molecular formula C19H16Cl2N2O3S and a molecular weight of 423.32 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135708565
• Molecular Formula: C19H16Cl2N2O3S
• Molecular Weight: 423.32 g/mol
• Exact Mass: 422.03
• IUPAC Name: (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Cl)c1OC
• InChI: InChI=1S/C19H16Cl2N2O3S/c1-10-12(20)5-4-6-14(10)22-19-23-18(24)16(27-19)9-11-7-13(21)17(26-3)15(8-11)25-2/h4-9H,1-3H3,(H,22,23,24)/b16-9+
• InChIKey: RDFMGTCYJODZGE-CXUHLZMHSA-N
• XLogP: 5.21
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.32
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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 (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135708565) is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3C)NC2=O)cc(Cl)c1OC.

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

The InChIKey is RDFMGTCYJODZGE-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3S/c1-10-12(20)5-4-6-14(10)22-19-23-18(24)16(27-19)9-11-7-13(21)17(26-3)15(8-11)25-2/h4-9H,1-3H3,(H,22,23,24)/b16-9+.

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

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 423.32 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135708565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).