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

C25H18FN3O5S2 — CID 18815373

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 18815373) has the molecular formula C25H18FN3O5S2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 18815373
• Molecular Formula: C25H18FN3O5S2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.07
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(O)cc2)o1
• InChI: InChI=1S/C25H18FN3O5S2/c1-13-6-11-18(34-13)21(31)19-20(14-7-9-16(30)10-8-14)29(23(33)22(19)32)24-27-28-25(36-24)35-12-15-4-2-3-5-17(15)26/h2-11,20,30,32H,12H2,1H3
• InChIKey: SZPOZZFPGLWQNM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 18815373) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)C2c2ccc(O)cc2)o1.

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

The InChIKey is SZPOZZFPGLWQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5S2/c1-13-6-11-18(34-13)21(31)19-20(14-7-9-16(30)10-8-14)29(23(33)22(19)32)24-27-28-25(36-24)35-12-15-4-2-3-5-17(15)26/h2-11,20,30,32H,12H2,1H3.

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 523.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).