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

C25H20N4O4S2 — CID 4979175

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 4979175) has the molecular formula C25H20N4O4S2 and a molecular weight of 504.59 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-pyridin-4-yl-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-pyridin-4-yl-2H-pyrrol-5-one
• PubChem CID: 4979175
• Molecular Formula: C25H20N4O4S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.09
• IUPAC Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccncc3)s2)cc1
• InChI: InChI=1S/C25H20N4O4S2/c1-14-3-6-16(7-4-14)13-34-25-28-27-24(35-25)29-20(17-9-11-26-12-10-17)19(22(31)23(29)32)21(30)18-8-5-15(2)33-18/h3-12,20,31H,13H2,1-2H3
• InChIKey: MTPRQYFSAUNLFQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-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-pyridin-4-yl-2H-pyrrol-5-one (CID 4979175) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccncc3)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-pyridin-4-yl-2H-pyrrol-5-one?

The InChIKey is MTPRQYFSAUNLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S2/c1-14-3-6-16(7-4-14)13-34-25-28-27-24(35-25)29-20(17-9-11-26-12-10-17)19(22(31)23(29)32)21(30)18-8-5-15(2)33-18/h3-12,20,31H,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-pyridin-4-yl-2H-pyrrol-5-one?

4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 504.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 4979175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).