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

C31H22FN3O5S2 — CID 18815822

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (PubChem CID 18815822) has the molecular formula C31H22FN3O5S2 and a molecular weight of 599.67 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 18815822
• Molecular Formula: C31H22FN3O5S2
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.10
• IUPAC Name: 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccc(Oc3ccccc3)c2)o1
• InChI: InChI=1S/C31H22FN3O5S2/c1-18-10-15-24(39-18)27(36)25-26(20-6-5-9-23(16-20)40-22-7-3-2-4-8-22)35(29(38)28(25)37)30-33-34-31(42-30)41-17-19-11-13-21(32)14-12-19/h2-16,26,37H,17H2,1H3
• InChIKey: IGSDKTDNYPSJLP-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one (CID 18815822) is 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)C2c2cccc(Oc3ccccc3)c2)o1.

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

The InChIKey is IGSDKTDNYPSJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O5S2/c1-18-10-15-24(39-18)27(36)25-26(20-6-5-9-23(16-20)40-22-7-3-2-4-8-22)35(29(38)28(25)37)30-33-34-31(42-30)41-17-19-11-13-21(32)14-12-19/h2-16,26,37H,17H2,1H3.

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

1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 599.67 g/mol, XLogP of 7.45, 9 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-3-(5-methylfuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 18815822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).