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

C33H25N3O4S — CID 4711105

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

ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 4711105) has the molecular formula C33H25N3O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate
• PubChem CID: 4711105
• Molecular Formula: C33H25N3O4S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.16
• IUPAC Name: ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=C(C#N)c3nc(-c4ccc(C)cc4)c(NC(=O)c4ccccc4)s3)o2)cc1
• InChI: InChI=1S/C33H25N3O4S/c1-3-39-33(38)25-15-13-22(14-16-25)28-18-17-27(40-28)19-26(20-34)31-35-29(23-11-9-21(2)10-12-23)32(41-31)36-30(37)24-7-5-4-6-8-24/h4-19H,3H2,1-2H3,(H,36,37)
• InChIKey: LSAYKHNQIXLSGH-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	7.87
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-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate (CID 4711105) is ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)c3nc(-c4ccc(C)cc4)c(NC(=O)c4ccccc4)s3)o2)cc1.

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

The InChIKey is LSAYKHNQIXLSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O4S/c1-3-39-33(38)25-15-13-22(14-16-25)28-18-17-27(40-28)19-26(20-34)31-35-29(23-11-9-21(2)10-12-23)32(41-31)36-30(37)24-7-5-4-6-8-24/h4-19H,3H2,1-2H3,(H,36,37).

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

ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 559.65 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[2-[5-benzamido-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 4711105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).