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

C28H31N3O3S — CID 19195464

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

(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19195464) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 19195464
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1OC
• InChI: InChI=1S/C28H31N3O3S/c1-5-6-7-8-13-34-25-12-11-21(16-26(25)33-4)15-22(17-29)27(32)31-28-30-24(18-35-28)23-14-19(2)9-10-20(23)3/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,30,31,32)/b22-15+
• InChIKey: YPGIZGKHXCVNMY-PXLXIMEGSA-N
• XLogP: 6.94
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexoxy-3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 19195464) is (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1OC.

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

The InChIKey is YPGIZGKHXCVNMY-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-5-6-7-8-13-34-25-12-11-21(16-26(25)33-4)15-22(17-29)27(32)31-28-30-24(18-35-28)23-14-19(2)9-10-20(23)3/h9-12,14-16,18H,5-8,13H2,1-4H3,(H,30,31,32)/b22-15+.

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

(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 489.64 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19195464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).