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

C25H17ClN4O4S — CID 170918639

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

ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 170918639) has the molecular formula C25H17ClN4O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
• PubChem CID: 170918639
• Molecular Formula: C25H17ClN4O4S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.07
• IUPAC Name: ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nnc(-c4ccccc4Cl)s3)o2)cc1
• InChI: InChI=1S/C25H17ClN4O4S/c1-2-33-24(32)16-9-7-15(8-10-16)21-12-11-18(34-21)13-17(14-27)22(31)28-25-30-29-23(35-25)19-5-3-4-6-20(19)26/h3-13H,2H2,1H3,(H,28,30,31)/b17-13-
• InChIKey: FLBBURXTMXAXTB-LGMDPLHJSA-N
• XLogP: 5.84
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 170918639) is ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nnc(-c4ccccc4Cl)s3)o2)cc1.

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

The InChIKey is FLBBURXTMXAXTB-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H17ClN4O4S/c1-2-33-24(32)16-9-7-15(8-10-16)21-12-11-18(34-21)13-17(14-27)22(31)28-25-30-29-23(35-25)19-5-3-4-6-20(19)26/h3-13H,2H2,1H3,(H,28,30,31)/b17-13-.

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

ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 504.96 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(Z)-3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 170918639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).