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

C24H23N3O3S — CID 45029933

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

2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (PubChem CID 45029933) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• PubChem CID: 45029933
• Molecular Formula: C24H23N3O3S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.15
• IUPAC Name: 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
• SMILES: COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C(=O)OCC(C)C)cc3)n2)cc1
• InChI: InChI=1S/C24H23N3O3S/c1-16(2)14-30-24(28)18-4-8-20(9-5-18)26-13-19(12-25)23-27-22(15-31-23)17-6-10-21(29-3)11-7-17/h4-11,13,15-16,26H,14H2,1-3H3/b19-13+
• InChIKey: WSVDSJGKWGFSQN-CPNJWEJPSA-N
• XLogP: 5.61
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate (CID 45029933) is 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate.

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

The canonical SMILES for 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C(=O)OCC(C)C)cc3)n2)cc1.

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

The InChIKey is WSVDSJGKWGFSQN-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-16(2)14-30-24(28)18-4-8-20(9-5-18)26-13-19(12-25)23-27-22(15-31-23)17-6-10-21(29-3)11-7-17/h4-11,13,15-16,26H,14H2,1-3H3/b19-13+.

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

2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate has a molecular weight of 433.53 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate is sourced from PubChem (CID 45029933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).