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

C27H23N3O4S2 — CID 18814012

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (PubChem CID 18814012) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• PubChem CID: 18814012
• Molecular Formula: C27H23N3O4S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.11
• IUPAC Name: 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(C)cc3)s2)cc1
• InChI: InChI=1S/C27H23N3O4S2/c1-15-4-9-18(10-5-15)14-35-27-29-28-26(36-27)30-22(19-11-6-16(2)7-12-19)21(24(32)25(30)33)23(31)20-13-8-17(3)34-20/h4-13,22,32H,14H2,1-3H3
• InChIKey: SENVMCUCQOVKFW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.13
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 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one (CID 18814012) is 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)C3c3ccc(C)cc3)s2)cc1.

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

The InChIKey is SENVMCUCQOVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c1-15-4-9-18(10-5-15)14-35-27-29-28-26(36-27)30-22(19-11-6-16(2)7-12-19)21(24(32)25(30)33)23(31)20-13-8-17(3)34-20/h4-13,22,32H,14H2,1-3H3.

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

4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one has a molecular weight of 517.63 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 18814012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).