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

C29H26Cl2N2O3S — CID 126086219

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126086219) has the molecular formula C29H26Cl2N2O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126086219
• Molecular Formula: C29H26Cl2N2O3S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 552.10
• IUPAC Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC
• InChI: InChI=1S/C29H26Cl2N2O3S/c1-5-13-36-25-12-9-20(14-26(25)35-6-2)15-27-28(34)33(22-11-8-19(4)24(31)17-22)29(37-27)32-21-10-7-18(3)23(30)16-21/h5,7-12,14-17H,1,6,13H2,2-4H3/b27-15+,32-29-
• InChIKey: GPYOLMZUXYUJMV-AEGCNQERSA-N
• XLogP: 8.38
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126086219) is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC.

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

The InChIKey is GPYOLMZUXYUJMV-AEGCNQERSA-N. The full InChI is InChI=1S/C29H26Cl2N2O3S/c1-5-13-36-25-12-9-20(14-26(25)35-6-2)15-27-28(34)33(22-11-8-19(4)24(31)17-22)29(37-27)32-21-10-7-18(3)23(30)16-21/h5,7-12,14-17H,1,6,13H2,2-4H3/b27-15+,32-29-.

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 553.51 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126086219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).