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

C30H28Cl2N2O3S — CID 126087551

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126087551) has the molecular formula C30H28Cl2N2O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxy-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-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126087551
• Molecular Formula: C30H28Cl2N2O3S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.12
• IUPAC Name: (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxy-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(OC)c1OCC
• InChI: InChI=1S/C30H28Cl2N2O3S/c1-6-8-21-13-20(14-26(36-5)28(21)37-7-2)15-27-29(35)34(23-12-10-19(4)25(32)17-23)30(38-27)33-22-11-9-18(3)24(31)16-22/h6,9-17H,1,7-8H2,2-5H3/b27-15+,33-30-
• InChIKey: PCVQRDNVFABRQD-QULZAFQOSA-N
• XLogP: 8.55
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	8.55
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-ethoxy-3-methoxy-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-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126087551) is (5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxy-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-ethoxy-3-methoxy-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-ethoxy-3-methoxy-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(OC)c1OCC.

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

The InChIKey is PCVQRDNVFABRQD-QULZAFQOSA-N. The full InChI is InChI=1S/C30H28Cl2N2O3S/c1-6-8-21-13-20(14-26(36-5)28(21)37-7-2)15-27-29(35)34(23-12-10-19(4)25(32)17-23)30(38-27)33-22-11-9-18(3)24(31)16-22/h6,9-17H,1,7-8H2,2-5H3/b27-15+,33-30-.

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

(5E)-3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 567.54 g/mol, XLogP of 8.55, 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-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126087551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).