1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one

C25H19N3O4S2 — CID 4920718

About 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 4920718) has the molecular formula C25H19N3O4S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
• PubChem CID: 4920718
• Molecular Formula: C25H19N3O4S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.08
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1
• InChI: InChI=1S/C25H19N3O4S2/c1-15-9-11-17(12-10-15)20-19(21(29)18-8-5-13-32-18)22(30)23(31)28(20)24-26-27-25(34-24)33-14-16-6-3-2-4-7-16/h2-13,20,30H,14H2,1H3
• InChIKey: LAAMQNKDGVMOOY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 4920718) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1.

What is the InChIKey of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one?

The InChIKey is LAAMQNKDGVMOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S2/c1-15-9-11-17(12-10-15)20-19(21(29)18-8-5-13-32-18)22(30)23(31)28(20)24-26-27-25(34-24)33-14-16-6-3-2-4-7-16/h2-13,20,30H,14H2,1H3.

What are the key properties of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one?

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 489.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4920718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).