hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

C26H27N3O3S — CID 2856387

About hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate

hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 2856387) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

• Compound Name: hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• PubChem CID: 2856387
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• SMILES: CCCCCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1
• InChI: InChI=1S/C26H27N3O3S/c1-3-4-5-6-15-32-26(30)20-7-11-22(12-8-20)28-17-21(16-27)25-29-24(18-33-25)19-9-13-23(31-2)14-10-19/h7-14,17-18,28H,3-6,15H2,1-2H3/b21-17+
• InChIKey: KMZPNVJRNUJDMO-HEHNFIMWSA-N
• XLogP: 6.53
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The IUPAC name of hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 2856387) is hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

What is the SMILES notation for hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The canonical SMILES for hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is CCCCCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1.

What is the InChIKey of hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The InChIKey is KMZPNVJRNUJDMO-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-4-5-6-15-32-26(30)20-7-11-22(12-8-20)28-17-21(16-27)25-29-24(18-33-25)19-9-13-23(31-2)14-10-19/h7-14,17-18,28H,3-6,15H2,1-2H3/b21-17+.

What are the key properties of hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 461.59 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 2856387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).