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

C28H20FN3O3S2 — CID 6189084

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189084) has the molecular formula C28H20FN3O3S2 and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189084
• Molecular Formula: C28H20FN3O3S2
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.09
• IUPAC Name: 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1ccc(F)cc1
• InChI: InChI=1S/C28H20FN3O3S2/c29-21-14-12-20(13-15-21)24-23(22(33)16-11-18-7-3-1-4-8-18)25(34)26(35)32(24)27-30-31-28(37-27)36-17-19-9-5-2-6-10-19/h1-16,24,34H,17H2/b16-11+
• InChIKey: HFKRAULZKQZZBX-LFIBNONCSA-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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189084) is 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)C1c1ccc(F)cc1.

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

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

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

1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).