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

C27H22FN3O6S2 — CID 18815821

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

2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18815821) has the molecular formula C27H22FN3O6S2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18815821
• Molecular Formula: C27H22FN3O6S2
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.09
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OC
• InChI: InChI=1S/C27H22FN3O6S2/c1-14-4-10-19(37-14)23(32)21-22(16-7-11-18(35-2)20(12-16)36-3)31(25(34)24(21)33)26-29-30-27(39-26)38-13-15-5-8-17(28)9-6-15/h4-12,22,33H,13H2,1-3H3
• InChIKey: PIGOZDXIQJJJBM-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.67
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-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 18815821) is 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)cc1OC.

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

The InChIKey is PIGOZDXIQJJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O6S2/c1-14-4-10-19(37-14)23(32)21-22(16-7-11-18(35-2)20(12-16)36-3)31(25(34)24(21)33)26-29-30-27(39-26)38-13-15-5-8-17(28)9-6-15/h4-12,22,33H,13H2,1-3H3.

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

2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 567.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).