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

C26H20N4O6S2 — CID 18814013

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 18814013) has the molecular formula C26H20N4O6S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 18814013
• Molecular Formula: C26H20N4O6S2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.08
• IUPAC Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3cccc([N+](=O)[O-])c3)s2)cc1
• InChI: InChI=1S/C26H20N4O6S2/c1-14-6-9-16(10-7-14)13-37-26-28-27-25(38-26)29-21(17-4-3-5-18(12-17)30(34)35)20(23(32)24(29)33)22(31)19-11-8-15(2)36-19/h3-12,21,32H,13H2,1-2H3
• InChIKey: MGGNKARBNCHUOF-UHFFFAOYSA-N
• XLogP: 5.73
• 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	548.60
LogP ≤ 5	5.73
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 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 18814013) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3cccc([N+](=O)[O-])c3)s2)cc1.

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

The InChIKey is MGGNKARBNCHUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O6S2/c1-14-6-9-16(10-7-14)13-37-26-28-27-25(38-26)29-21(17-4-3-5-18(12-17)30(34)35)20(23(32)24(29)33)22(31)19-11-8-15(2)36-19/h3-12,21,32H,13H2,1-2H3.

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 548.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18814013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).