(E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide

C28H26N2O2S — CID 108760393

About (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide

(E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide (PubChem CID 108760393) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide
• PubChem CID: 108760393
• Molecular Formula: C28H26N2O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.17
• IUPAC Name: (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide
• SMILES: CCOc1ccc(/C=C(/C(=O)NCc2csc(-c3ccccc3C)n2)c2ccccc2)cc1
• InChI: InChI=1S/C28H26N2O2S/c1-3-32-24-15-13-21(14-16-24)17-26(22-10-5-4-6-11-22)27(31)29-18-23-19-33-28(30-23)25-12-8-7-9-20(25)2/h4-17,19H,3,18H2,1-2H3,(H,29,31)/b26-17+
• InChIKey: HLWVCWMMQBQMKN-YZSQISJMSA-N
• XLogP: 6.37
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide?

The IUPAC name of (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide (CID 108760393) is (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide.

What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide?

The canonical SMILES for (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide is CCOc1ccc(/C=C(/C(=O)NCc2csc(-c3ccccc3C)n2)c2ccccc2)cc1.

What is the InChIKey of (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide?

The InChIKey is HLWVCWMMQBQMKN-YZSQISJMSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-3-32-24-15-13-21(14-16-24)17-26(22-10-5-4-6-11-22)27(31)29-18-23-19-33-28(30-23)25-12-8-7-9-20(25)2/h4-17,19H,3,18H2,1-2H3,(H,29,31)/b26-17+.

What are the key properties of (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide?

(E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide has a molecular weight of 454.60 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxyphenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-2-phenylprop-2-enamide is sourced from PubChem (CID 108760393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).