(5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

C29H28N2O2S — CID 96882689

About (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one

(5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 96882689) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• PubChem CID: 96882689
• Molecular Formula: C29H28N2O2S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.19
• IUPAC Name: (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccccc1/N=C1\S/C(=C/C=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1CC
• InChI: InChI=1S/C29H28N2O2S/c1-4-22-12-6-8-14-25(22)30-29-31(26-15-9-7-13-23(26)5-2)28(32)27(34-29)16-10-11-21-17-19-24(33-3)20-18-21/h6-20H,4-5H2,1-3H3/b11-10-,27-16+,30-29-
• InChIKey: TUXWHSIPGPZVML-CWVQRHSWSA-N
• XLogP: 7.18
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 96882689) is (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is CCc1ccccc1/N=C1\S/C(=C/C=C\c2ccc(OC)cc2)C(=O)N1c1ccccc1CC.

What is the InChIKey of (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The InChIKey is TUXWHSIPGPZVML-CWVQRHSWSA-N. The full InChI is InChI=1S/C29H28N2O2S/c1-4-22-12-6-8-14-25(22)30-29-31(26-15-9-7-13-23(26)5-2)28(32)27(34-29)16-10-11-21-17-19-24(33-3)20-18-21/h6-20H,4-5H2,1-3H3/b11-10-,27-16+,30-29-.

What are the key properties of (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

(5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 468.62 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-ethylphenyl)-2-(2-ethylphenyl)imino-5-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 96882689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).