(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

C35H33ClN2O3S — CID 22307032

About (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 22307032) has the molecular formula C35H33ClN2O3S and a molecular weight of 597.18 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 22307032
• Molecular Formula: C35H33ClN2O3S
• Molecular Weight: 597.18 g/mol
• Exact Mass: 596.19
• IUPAC Name: (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)cc(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C35H33ClN2O3S/c1-6-40-31-19-27(18-28(36)33(31)41-21-26-14-8-7-9-15-26)20-32-34(39)38(30-17-11-13-23(3)25(30)5)35(42-32)37-29-16-10-12-22(2)24(29)4/h7-20H,6,21H2,1-5H3/b32-20+,37-35-
• InChIKey: HJRRSYWGRXYPME-KNFLYVMJSA-N
• XLogP: 9.36
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.18
LogP ≤ 5	9.36
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 (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 22307032) is (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3C)N(c3cccc(C)c3C)C2=O)cc(Cl)c1OCc1ccccc1.

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

The InChIKey is HJRRSYWGRXYPME-KNFLYVMJSA-N. The full InChI is InChI=1S/C35H33ClN2O3S/c1-6-40-31-19-27(18-28(36)33(31)41-21-26-14-8-7-9-15-26)20-32-34(39)38(30-17-11-13-23(3)25(30)5)35(42-32)37-29-16-10-12-22(2)24(29)4/h7-20H,6,21H2,1-5H3/b32-20+,37-35-.

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

(5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 597.18 g/mol, XLogP of 9.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(2,3-dimethylphenyl)-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 22307032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).