1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C28H20FN3O3S2 — CID 6189281

About 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189281) has the molecular formula C28H20FN3O3S2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189281
• Molecular Formula: C28H20FN3O3S2
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.09
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1ccccc1
• InChI: InChI=1S/C28H20FN3O3S2/c29-21-14-8-7-13-20(21)17-36-28-31-30-27(37-28)32-24(19-11-5-2-6-12-19)23(25(34)26(32)35)22(33)16-15-18-9-3-1-4-10-18/h1-16,24,34H,17H2/b16-15+
• InChIKey: XMBMEXOVAPCMTJ-FOCLMDBBSA-N
• XLogP: 6.15
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189281) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)C1c1ccccc1.

What is the InChIKey of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is XMBMEXOVAPCMTJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H20FN3O3S2/c29-21-14-8-7-13-20(21)17-36-28-31-30-27(37-28)32-24(19-11-5-2-6-12-19)23(25(34)26(32)35)22(33)16-15-18-9-3-1-4-10-18/h1-16,24,34H,17H2/b16-15+.

What are the key properties of 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 529.62 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).