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

C36H31Cl3N2O3S — CID 126095259

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126095259) has the molecular formula C36H31Cl3N2O3S and a molecular weight of 678.08 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126095259
• Molecular Formula: C36H31Cl3N2O3S
• Molecular Weight: 678.08 g/mol
• Exact Mass: 676.11
• IUPAC Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: C=CCc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C36H31Cl3N2O3S/c1-5-7-26-16-25(17-32(43-6-2)34(26)44-21-24-10-12-27(37)13-11-24)18-33-35(42)41(29-15-9-23(4)31(39)20-29)36(45-33)40-28-14-8-22(3)30(38)19-28/h5,8-20H,1,6-7,21H2,2-4H3/b33-18+,40-36-
• InChIKey: LBAPPOGPVFIRTA-XKTIGVIVSA-N
• XLogP: 10.78
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.08
LogP ≤ 5	10.78
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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one (CID 126095259) is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccc(C)c(Cl)c3)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1.

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

The InChIKey is LBAPPOGPVFIRTA-XKTIGVIVSA-N. The full InChI is InChI=1S/C36H31Cl3N2O3S/c1-5-7-26-16-25(17-32(43-6-2)34(26)44-21-24-10-12-27(37)13-11-24)18-33-35(42)41(29-15-9-23(4)31(39)20-29)36(45-33)40-28-14-8-22(3)30(38)19-28/h5,8-20H,1,6-7,21H2,2-4H3/b33-18+,40-36-.

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 678.08 g/mol, XLogP of 10.78, 10 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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126095259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).