(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C33H33N3O5S2 — CID 6119866

About (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6119866) has the molecular formula C33H33N3O5S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6119866
• Molecular Formula: C33H33N3O5S2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.19
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1
• InChI: InChI=1S/C33H33N3O5S2/c1-3-5-19-41-26-13-9-12-24(20-26)28-27(29(37)23-14-16-25(17-15-23)40-18-4-2)30(38)31(39)36(28)32-34-35-33(43-32)42-21-22-10-7-6-8-11-22/h6-17,20,28,37H,3-5,18-19,21H2,1-2H3/b29-27+
• InChIKey: IMOLEIACRQJJOA-ORIPQNMZSA-N
• XLogP: 7.42
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	7.42
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)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6119866) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCOc1cccc(C2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)c1.

What is the InChIKey of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is IMOLEIACRQJJOA-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H33N3O5S2/c1-3-5-19-41-26-13-9-12-24(20-26)28-27(29(37)23-14-16-25(17-15-23)40-18-4-2)30(38)31(39)36(28)32-34-35-33(43-32)42-21-22-10-7-6-8-11-22/h6-17,20,28,37H,3-5,18-19,21H2,1-2H3/b29-27+.

What are the key properties of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 615.78 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-(3-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6119866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).