(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C26H23N3O2S — CID 108770790

About (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide

(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 108770790) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
• PubChem CID: 108770790
• Molecular Formula: C26H23N3O2S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.15
• IUPAC Name: (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
• SMILES: CCOc1ccc(/C=C(/C(=O)NCc2csc(-c3ccccn3)n2)c2ccccc2)cc1
• InChI: InChI=1S/C26H23N3O2S/c1-2-31-22-13-11-19(12-14-22)16-23(20-8-4-3-5-9-20)25(30)28-17-21-18-32-26(29-21)24-10-6-7-15-27-24/h3-16,18H,2,17H2,1H3,(H,28,30)/b23-16+
• InChIKey: MFEJKCZCRGQBJK-XQNSMLJCSA-N
• XLogP: 5.46
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 108770790) is (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide is CCOc1ccc(/C=C(/C(=O)NCc2csc(-c3ccccn3)n2)c2ccccc2)cc1.

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

The InChIKey is MFEJKCZCRGQBJK-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-2-31-22-13-11-19(12-14-22)16-23(20-8-4-3-5-9-20)25(30)28-17-21-18-32-26(29-21)24-10-6-7-15-27-24/h3-16,18H,2,17H2,1H3,(H,28,30)/b23-16+.

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

(E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 441.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxyphenyl)-2-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 108770790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).