N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide

C24H17ClN4O2S3 — CID 171333578

About N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide

N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide (PubChem CID 171333578) has the molecular formula C24H17ClN4O2S3 and a molecular weight of 525.08 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
• PubChem CID: 171333578
• Molecular Formula: C24H17ClN4O2S3
• Molecular Weight: 525.08 g/mol
• Exact Mass: 524.02
• IUPAC Name: N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide
• SMILES: N#CC(=Cc1ccc(SCc2ccc(Cl)cc2)o1)C(=O)Nc1nc(SCc2ccccc2)ns1
• InChI: InChI=1S/C24H17ClN4O2S3/c25-19-8-6-17(7-9-19)14-32-21-11-10-20(31-21)12-18(13-26)22(30)27-23-28-24(29-34-23)33-15-16-4-2-1-3-5-16/h1-12H,14-15H2,(H,27,28,29,30)
• InChIKey: YHCVJXZVVCPJQS-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 91.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.08
LogP ≤ 5	6.91
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 N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide?

The IUPAC name of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide (CID 171333578) is N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide is N#CC(=Cc1ccc(SCc2ccc(Cl)cc2)o1)C(=O)Nc1nc(SCc2ccccc2)ns1.

What is the InChIKey of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide?

The InChIKey is YHCVJXZVVCPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2S3/c25-19-8-6-17(7-9-19)14-32-21-11-10-20(31-21)12-18(13-26)22(30)27-23-28-24(29-34-23)33-15-16-4-2-1-3-5-16/h1-12H,14-15H2,(H,27,28,29,30).

What are the key properties of N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide?

N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 525.08 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 171333578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).