(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide

C23H21N3O2S — CID 19195554

About (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 19195554) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 19195554
• Molecular Formula: C23H21N3O2S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.14
• IUPAC Name: (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1
• InChI: InChI=1S/C23H21N3O2S/c1-4-28-19-9-7-17(8-10-19)12-18(13-24)22(27)26-23-25-21(14-29-23)20-11-15(2)5-6-16(20)3/h5-12,14H,4H2,1-3H3,(H,25,26,27)/b18-12+
• InChIKey: DCRKBMHTKSXQGJ-LDADJPATSA-N
• XLogP: 5.37
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.37
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-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 19195554) is (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1.

What is the InChIKey of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is DCRKBMHTKSXQGJ-LDADJPATSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-4-28-19-9-7-17(8-10-19)12-18(13-24)22(27)26-23-25-21(14-29-23)20-11-15(2)5-6-16(20)3/h5-12,14H,4H2,1-3H3,(H,25,26,27)/b18-12+.

What are the key properties of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide?

(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 403.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19195554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).