3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C29H30N2O4S — CID 4247637

About 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4247637) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4247637
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\SC(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C29H30N2O4S/c1-6-19-8-12-22(13-9-19)30-29-31(23-14-10-20(7-2)11-15-23)28(32)26(36-29)18-21-16-24(33-3)27(35-5)25(17-21)34-4/h8-18H,6-7H2,1-5H3/b26-18?,30-29-
• InChIKey: JVCLZBLMSHYVJI-GLJLAGNYSA-N
• XLogP: 6.65
• TPSA: 60.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 4247637) is 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\SC(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JVCLZBLMSHYVJI-GLJLAGNYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-6-19-8-12-22(13-9-19)30-29-31(23-14-10-20(7-2)11-15-23)28(32)26(36-29)18-21-16-24(33-3)27(35-5)25(17-21)34-4/h8-18H,6-7H2,1-5H3/b26-18?,30-29-.

What are the key properties of 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 502.64 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4247637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).