ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

C32H23N3O4S — CID 6128655

About ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 6128655) has the molecular formula C32H23N3O4S and a molecular weight of 545.62 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
• PubChem CID: 6128655
• Molecular Formula: C32H23N3O4S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.14
• IUPAC Name: ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccccc4)c(NC(=O)c4ccccc4)s3)o2)cc1
• InChI: InChI=1S/C32H23N3O4S/c1-2-38-32(37)24-15-13-21(14-16-24)27-18-17-26(39-27)19-25(20-33)30-34-28(22-9-5-3-6-10-22)31(40-30)35-29(36)23-11-7-4-8-12-23/h3-19H,2H2,1H3,(H,35,36)/b25-19+
• InChIKey: KVWQSXYYVAUNFB-NCELDCMTSA-N
• XLogP: 7.56
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	7.56
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 ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 6128655) is ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccccc4)c(NC(=O)c4ccccc4)s3)o2)cc1.

What is the InChIKey of ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?

The InChIKey is KVWQSXYYVAUNFB-NCELDCMTSA-N. The full InChI is InChI=1S/C32H23N3O4S/c1-2-38-32(37)24-15-13-21(14-16-24)27-18-17-26(39-27)19-25(20-33)30-34-28(22-9-5-3-6-10-22)31(40-30)35-29(36)23-11-7-4-8-12-23/h3-19H,2H2,1H3,(H,35,36)/b25-19+.

What are the key properties of ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?

ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 545.62 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 6128655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).