2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C23H16N4O4S2 — CID 171333666

About 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 171333666) has the molecular formula C23H16N4O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 171333666
• Molecular Formula: C23H16N4O4S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.06
• IUPAC Name: 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1coc2ccccc2c1=O)C(=O)Nc1nnc(SCCOc2ccccc2)s1
• InChI: InChI=1S/C23H16N4O4S2/c24-13-15(12-16-14-31-19-9-5-4-8-18(19)20(16)28)21(29)25-22-26-27-23(33-22)32-11-10-30-17-6-2-1-3-7-17/h1-9,12,14H,10-11H2,(H,25,26,29)
• InChIKey: ZWJZHBGANNZYGO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 171333666) is 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is N#CC(=Cc1coc2ccccc2c1=O)C(=O)Nc1nnc(SCCOc2ccccc2)s1.

What is the InChIKey of 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is ZWJZHBGANNZYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4S2/c24-13-15(12-16-14-31-19-9-5-4-8-18(19)20(16)28)21(29)25-22-26-27-23(33-22)32-11-10-30-17-6-2-1-3-7-17/h1-9,12,14H,10-11H2,(H,25,26,29).

What are the key properties of 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 476.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(4-oxochromen-3-yl)-N-[5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 171333666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).