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

C24H15ClN4O4S — CID 170918788

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

methyl 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 170918788) has the molecular formula C24H15ClN4O4S and a molecular weight of 490.93 g/mol. Its IUPAC name is methyl 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: methyl 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: 170918788
• Molecular Formula: C24H15ClN4O4S
• Molecular Weight: 490.93 g/mol
• Exact Mass: 490.05
• IUPAC Name: methyl 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: COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nnc(-c4ccccc4Cl)s3)o2)cc1
• InChI: InChI=1S/C24H15ClN4O4S/c1-32-23(31)15-8-6-14(7-9-15)20-11-10-17(33-20)12-16(13-26)21(30)27-24-29-28-22(34-24)18-4-2-3-5-19(18)25/h2-12H,1H3,(H,27,29,30)/b16-12-
• InChIKey: HFFDBYYOMSDGEA-VBKFSLOCSA-N
• XLogP: 5.45
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.93
LogP ≤ 5	5.45
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 methyl 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 methyl 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 170918788) is methyl 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 methyl 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 methyl 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 COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)Nc3nnc(-c4ccccc4Cl)s3)o2)cc1.

What is the InChIKey of methyl 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 HFFDBYYOMSDGEA-VBKFSLOCSA-N. The full InChI is InChI=1S/C24H15ClN4O4S/c1-32-23(31)15-8-6-14(7-9-15)20-11-10-17(33-20)12-16(13-26)21(30)27-24-29-28-22(34-24)18-4-2-3-5-19(18)25/h2-12H,1H3,(H,27,29,30)/b16-12-.

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

methyl 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 490.93 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 170918788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).