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

C25H17FN4O6S2 — CID 18815366

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18815366) has the molecular formula C25H17FN4O6S2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 18815366
• Molecular Formula: C25H17FN4O6S2
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.06
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C25H17FN4O6S2/c1-13-9-10-18(36-13)21(31)19-20(14-6-4-7-16(11-14)30(34)35)29(23(33)22(19)32)24-27-28-25(38-24)37-12-15-5-2-3-8-17(15)26/h2-11,20,32H,12H2,1H3
• InChIKey: LNJZFLZNMLOTHG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 139.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	5.56
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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 18815366) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is LNJZFLZNMLOTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O6S2/c1-13-9-10-18(36-13)21(31)19-20(14-6-4-7-16(11-14)30(34)35)29(23(33)22(19)32)24-27-28-25(38-24)37-12-15-5-2-3-8-17(15)26/h2-11,20,32H,12H2,1H3.

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 552.57 g/mol, XLogP of 5.56, 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]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).