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

C29H22FN3O3S2 — CID 6189283

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189283) has the molecular formula C29H22FN3O3S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-methylphenyl)-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-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189283
• Molecular Formula: C29H22FN3O3S2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.11
• IUPAC Name: 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1
• InChI: InChI=1S/C29H22FN3O3S2/c1-18-11-14-20(15-12-18)25-24(23(34)16-13-19-7-3-2-4-8-19)26(35)27(36)33(25)28-31-32-29(38-28)37-17-21-9-5-6-10-22(21)30/h2-16,25,35H,17H2,1H3/b16-13+
• InChIKey: FOZXHZCJUWXQEM-DTQAZKPQSA-N
• XLogP: 6.46
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	6.46
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-(4-methylphenyl)-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-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189283) is 1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1.

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

The InChIKey is FOZXHZCJUWXQEM-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H22FN3O3S2/c1-18-11-14-20(15-12-18)25-24(23(34)16-13-19-7-3-2-4-8-19)26(35)27(36)33(25)28-31-32-29(38-28)37-17-21-9-5-6-10-22(21)30/h2-16,25,35H,17H2,1H3/b16-13+.

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

1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 543.65 g/mol, XLogP of 6.46, 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-(4-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).