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

C24H17N3O4S2 — CID 40969311

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

(2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 40969311) has the molecular formula C24H17N3O4S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
• PubChem CID: 40969311
• Molecular Formula: C24H17N3O4S2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.07
• IUPAC Name: (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccccc1)c1ccco1
• InChI: InChI=1S/C24H17N3O4S2/c28-20(17-12-7-13-31-17)18-19(16-10-5-2-6-11-16)27(22(30)21(18)29)23-25-26-24(33-23)32-14-15-8-3-1-4-9-15/h1-13,19,29H,14H2/t19-/m0/s1
• InChIKey: NZCAUOPDWPEZNW-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.21
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 (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?

The IUPAC name of (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 40969311) is (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccccc1)c1ccco1.

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

The InChIKey is NZCAUOPDWPEZNW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H17N3O4S2/c28-20(17-12-7-13-31-17)18-19(16-10-5-2-6-11-16)27(22(30)21(18)29)23-25-26-24(33-23)32-14-15-8-3-1-4-9-15/h1-13,19,29H,14H2/t19-/m0/s1.

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

(2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 475.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 40969311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).