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

C29H23N3O3S2 — CID 6189129

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189129) has the molecular formula C29H23N3O3S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189129
• Molecular Formula: C29H23N3O3S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.12
• IUPAC Name: 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccccc3)s2)cc1
• InChI: InChI=1S/C29H23N3O3S2/c1-19-12-14-21(15-13-19)18-36-29-31-30-28(37-29)32-25(22-10-6-3-7-11-22)24(26(34)27(32)35)23(33)17-16-20-8-4-2-5-9-20/h2-17,25,34H,18H2,1H3/b17-16+
• InChIKey: MSEIOQIUUBRFIG-WUKNDPDISA-N
• XLogP: 6.32
• 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	525.66
LogP ≤ 5	6.32
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 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189129) is 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3ccccc3)s2)cc1.

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

The InChIKey is MSEIOQIUUBRFIG-WUKNDPDISA-N. The full InChI is InChI=1S/C29H23N3O3S2/c1-19-12-14-21(15-13-19)18-36-29-31-30-28(37-29)32-25(22-10-6-3-7-11-22)24(26(34)27(32)35)23(33)17-16-20-8-4-2-5-9-20/h2-17,25,34H,18H2,1H3/b17-16+.

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

4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 525.66 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).