(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C23H21N3O2S — CID 7928001

About (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 7928001) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 7928001
• Molecular Formula: C23H21N3O2S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.14
• IUPAC Name: (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1
• InChI: InChI=1S/C23H21N3O2S/c1-3-16-5-9-18(10-6-16)21-15-29-23(25-21)26-22(27)19(14-24)13-17-7-11-20(12-8-17)28-4-2/h5-13,15H,3-4H2,1-2H3,(H,25,26,27)/b19-13+
• InChIKey: IJCFLPKYJSSVCL-CPNJWEJPSA-N
• XLogP: 5.32
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 7928001) is (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1.

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

The InChIKey is IJCFLPKYJSSVCL-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-3-16-5-9-18(10-6-16)21-15-29-23(25-21)26-22(27)19(14-24)13-17-7-11-20(12-8-17)28-4-2/h5-13,15H,3-4H2,1-2H3,(H,25,26,27)/b19-13+.

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

(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 403.51 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 7928001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).