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

C33H30ClN3O5S2 — CID 6189257

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

2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189257) has the molecular formula C33H30ClN3O5S2 and a molecular weight of 648.21 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189257
• Molecular Formula: C33H30ClN3O5S2
• Molecular Weight: 648.21 g/mol
• Exact Mass: 647.13
• IUPAC Name: 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OC
• InChI: InChI=1S/C33H30ClN3O5S2/c1-3-4-18-42-26-17-13-23(19-27(26)41-2)29-28(25(38)16-12-21-8-6-5-7-9-21)30(39)31(40)37(29)32-35-36-33(44-32)43-20-22-10-14-24(34)15-11-22/h5-17,19,29,39H,3-4,18,20H2,1-2H3/b16-12+
• InChIKey: SDFCVPQYNAIGQX-FOWTUZBSSA-N
• XLogP: 7.85
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.21
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189257) is 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OC.

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

The InChIKey is SDFCVPQYNAIGQX-FOWTUZBSSA-N. The full InChI is InChI=1S/C33H30ClN3O5S2/c1-3-4-18-42-26-17-13-23(19-27(26)41-2)29-28(25(38)16-12-21-8-6-5-7-9-21)30(39)31(40)37(29)32-35-36-33(44-32)43-20-22-10-14-24(34)15-11-22/h5-17,19,29,39H,3-4,18,20H2,1-2H3/b16-12+.

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

2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 648.21 g/mol, XLogP of 7.85, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxy-3-methoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).