methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate

C24H22N2O2S — CID 7461331

About methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate

methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate (PubChem CID 7461331) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate
• PubChem CID: 7461331
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C(/C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1
• InChI: InChI=1S/C24H22N2O2S/c1-16(2)12-17-4-8-19(9-5-17)22-15-29-23(26-22)21(14-25)13-18-6-10-20(11-7-18)24(27)28-3/h4-11,13,15-16H,12H2,1-3H3/b21-13-
• InChIKey: GDRCQDZUZJABSG-BKUYFWCQSA-N
• XLogP: 5.86
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate (CID 7461331) is methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate.

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

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

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

The InChIKey is GDRCQDZUZJABSG-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16(2)12-17-4-8-19(9-5-17)22-15-29-23(26-22)21(14-25)13-18-6-10-20(11-7-18)24(27)28-3/h4-11,13,15-16H,12H2,1-3H3/b21-13-.

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

methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate has a molecular weight of 402.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoate is sourced from PubChem (CID 7461331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).