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

C31H23N3O4S3 — CID 18813962

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18813962) has the molecular formula C31H23N3O4S3 and a molecular weight of 597.74 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18813962
• Molecular Formula: C31H23N3O4S3
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.09
• IUPAC Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc(Oc4ccccc4)c3)s2)cc1
• InChI: InChI=1S/C31H23N3O4S3/c1-19-12-14-20(15-13-19)18-40-31-33-32-30(41-31)34-26(25(28(36)29(34)37)27(35)24-11-6-16-39-24)21-7-5-10-23(17-21)38-22-8-3-2-4-9-22/h2-17,26,36H,18H2,1H3
• InChIKey: MXXOEKSFAPYKLA-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	7.78
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-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18813962) is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3cccc(Oc4ccccc4)c3)s2)cc1.

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

The InChIKey is MXXOEKSFAPYKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O4S3/c1-19-12-14-20(15-13-19)18-40-31-33-32-30(41-31)34-26(25(28(36)29(34)37)27(35)24-11-6-16-39-24)21-7-5-10-23(17-21)38-22-8-3-2-4-9-22/h2-17,26,36H,18H2,1H3.

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 597.74 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-phenoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18813962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).