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

C27H20FN3O4S3 — CID 18815770

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18815770) has the molecular formula C27H20FN3O4S3 and a molecular weight of 565.67 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18815770
• Molecular Formula: C27H20FN3O4S3
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.06
• IUPAC Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C27H20FN3O4S3/c1-2-13-35-19-11-7-17(8-12-19)22-21(23(32)20-4-3-14-36-20)24(33)25(34)31(22)26-29-30-27(38-26)37-15-16-5-9-18(28)10-6-16/h2-12,14,22,33H,1,13,15H2
• InChIKey: QVRJOLLPKYDCOP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 18815770) is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1.

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

The InChIKey is QVRJOLLPKYDCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S3/c1-2-13-35-19-11-7-17(8-12-19)22-21(23(32)20-4-3-14-36-20)24(33)25(34)31(22)26-29-30-27(38-26)37-15-16-5-9-18(28)10-6-16/h2-12,14,22,33H,1,13,15H2.

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 565.67 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).