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

C28H24FN3O5S3 — CID 3372843

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

2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3372843) has the molecular formula C28H24FN3O5S3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3372843
• Molecular Formula: C28H24FN3O5S3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC
• InChI: InChI=1S/C28H24FN3O5S3/c1-3-36-19-12-9-17(14-20(19)37-4-2)23-22(24(33)21-6-5-13-38-21)25(34)26(35)32(23)27-30-31-28(40-27)39-15-16-7-10-18(29)11-8-16/h5-14,23,34H,3-4,15H2,1-2H3
• InChIKey: RVTSASOWXSCYRG-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	6.61
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3372843) is 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OCC.

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

The InChIKey is RVTSASOWXSCYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5S3/c1-3-36-19-12-9-17(14-20(19)37-4-2)23-22(24(33)21-6-5-13-38-21)25(34)26(35)32(23)27-30-31-28(40-27)39-15-16-7-10-18(29)11-8-16/h5-14,23,34H,3-4,15H2,1-2H3.

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

2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 597.72 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-diethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).