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

C23H21N3O2S — CID 27636628

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

propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 27636628) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• PubChem CID: 27636628
• Molecular Formula: C23H21N3O2S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.14
• IUPAC Name: propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• SMILES: CCCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1
• InChI: InChI=1S/C23H21N3O2S/c1-3-12-28-23(27)18-8-10-20(11-9-18)25-14-19(13-24)22-26-21(15-29-22)17-6-4-16(2)5-7-17/h4-11,14-15,25H,3,12H2,1-2H3/b19-14+
• InChIKey: RFULJVVDDYIPQW-XMHGGMMESA-N
• XLogP: 5.66
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.66
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-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate?

The IUPAC name of propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 27636628) is propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

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

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

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

The InChIKey is RFULJVVDDYIPQW-XMHGGMMESA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-3-12-28-23(27)18-8-10-20(11-9-18)25-14-19(13-24)22-26-21(15-29-22)17-6-4-16(2)5-7-17/h4-11,14-15,25H,3,12H2,1-2H3/b19-14+.

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

propyl 4-[[(E)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 403.51 g/mol, XLogP of 5.66, 7 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-methylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 27636628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).