(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C32H30ClN3O5S2 — CID 6168925

About (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6168925) has the molecular formula C32H30ClN3O5S2 and a molecular weight of 636.20 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6168925
• Molecular Formula: C32H30ClN3O5S2
• Molecular Weight: 636.20 g/mol
• Exact Mass: 635.13
• IUPAC Name: (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC
• InChI: InChI=1S/C32H30ClN3O5S2/c1-3-5-17-41-24-16-13-22(18-25(24)40-4-2)27-26(28(37)21-9-7-6-8-10-21)29(38)30(39)36(27)31-34-35-32(43-31)42-19-20-11-14-23(33)15-12-20/h6-16,18,27,37H,3-5,17,19H2,1-2H3/b28-26+
• InChIKey: VQYBMNOFJXZYTN-BYCLXTJYSA-N
• XLogP: 7.69
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.20
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6168925) is (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)cc1OCC.

What is the InChIKey of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VQYBMNOFJXZYTN-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H30ClN3O5S2/c1-3-5-17-41-24-16-13-22(18-25(24)40-4-2)27-26(28(37)21-9-7-6-8-10-21)29(38)30(39)36(27)31-34-35-32(43-31)42-19-20-11-14-23(33)15-12-20/h6-16,18,27,37H,3-5,17,19H2,1-2H3/b28-26+.

What are the key properties of (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 636.20 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-ethoxyphenyl)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6168925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).