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

C26H20FN3O3S3 — CID 18815763

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

2-(4-ethylphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18815763) has the molecular formula C26H20FN3O3S3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-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-(4-ethylphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18815763
• Molecular Formula: C26H20FN3O3S3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.07
• IUPAC Name: 2-(4-ethylphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C26H20FN3O3S3/c1-2-15-5-9-17(10-6-15)21-20(22(31)19-4-3-13-34-19)23(32)24(33)30(21)25-28-29-26(36-25)35-14-16-7-11-18(27)12-8-16/h3-13,21,32H,2,14H2,1H3
• InChIKey: KCANAFGKGDOQIW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.38
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 2-(4-ethylphenyl)-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-(4-ethylphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18815763) is 2-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1.

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

The InChIKey is KCANAFGKGDOQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S3/c1-2-15-5-9-17(10-6-15)21-20(22(31)19-4-3-13-34-19)23(32)24(33)30(21)25-28-29-26(36-25)35-14-16-7-11-18(27)12-8-16/h3-13,21,32H,2,14H2,1H3.

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

2-(4-ethylphenyl)-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 537.66 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylphenyl)-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 18815763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).