butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate

C29H24ClN3O4S — CID 2088571

About butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate

butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 2088571) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
• PubChem CID: 2088571
• Molecular Formula: C29H24ClN3O4S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.12
• IUPAC Name: butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ncc(Cc4ccccc4Cl)s3)o2)cc1
• InChI: InChI=1S/C29H24ClN3O4S/c1-2-3-14-36-28(35)20-10-8-19(9-11-20)26-13-12-23(37-26)15-22(17-31)27(34)33-29-32-18-24(38-29)16-21-6-4-5-7-25(21)30/h4-13,15,18H,2-3,14,16H2,1H3,(H,32,33,34)/b22-15-
• InChIKey: BCPXWPLHORCAOC-JCMHNJIXSA-N
• XLogP: 7.15
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 2088571) is butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.

What is the SMILES notation for butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The canonical SMILES for butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3ncc(Cc4ccccc4Cl)s3)o2)cc1.

What is the InChIKey of butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The InChIKey is BCPXWPLHORCAOC-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-2-3-14-36-28(35)20-10-8-19(9-11-20)26-13-12-23(37-26)15-22(17-31)27(34)33-29-32-18-24(38-29)16-21-6-4-5-7-25(21)30/h4-13,15,18H,2-3,14,16H2,1H3,(H,32,33,34)/b22-15-.

What are the key properties of butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?

butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 546.05 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 2088571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).