1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

C24H15FN4O6S2 — CID 18815337

About 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18815337) has the molecular formula C24H15FN4O6S2 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 18815337
• Molecular Formula: C24H15FN4O6S2
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.04
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1ccc([N+](=O)[O-])cc1)c1ccco1
• InChI: InChI=1S/C24H15FN4O6S2/c25-16-5-2-1-4-14(16)12-36-24-27-26-23(37-24)28-19(13-7-9-15(10-8-13)29(33)34)18(21(31)22(28)32)20(30)17-6-3-11-35-17/h1-11,19,31H,12H2
• InChIKey: UAJNFRKSRMTBQM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 18815337) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1ccc([N+](=O)[O-])cc1)c1ccco1.

What is the InChIKey of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?

The InChIKey is UAJNFRKSRMTBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4O6S2/c25-16-5-2-1-4-14(16)12-36-24-27-26-23(37-24)28-19(13-7-9-15(10-8-13)29(33)34)18(21(31)22(28)32)20(30)17-6-3-11-35-17/h1-11,19,31H,12H2.

What are the key properties of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one?

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 538.54 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).