propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate

C26H27N3O2S — CID 45029925

About propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate

propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 45029925) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• PubChem CID: 45029925
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• SMILES: CCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1
• InChI: InChI=1S/C26H27N3O2S/c1-4-13-31-26(30)21-9-11-23(12-10-21)28-16-22(15-27)25-29-24(17-32-25)20-7-5-19(6-8-20)14-18(2)3/h5-12,16-18,28H,4,13-14H2,1-3H3/b22-16+
• InChIKey: FYVMFGPLONWONQ-CJLVFECKSA-N
• XLogP: 6.55
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 45029925) is propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

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

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

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

The InChIKey is FYVMFGPLONWONQ-CJLVFECKSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-4-13-31-26(30)21-9-11-23(12-10-21)28-16-22(15-27)25-29-24(17-32-25)20-7-5-19(6-8-20)14-18(2)3/h5-12,16-18,28H,4,13-14H2,1-3H3/b22-16+.

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

propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 445.59 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 45029925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).