(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C33H31N3O6S2 — CID 6118951

About (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6118951) has the molecular formula C33H31N3O6S2 and a molecular weight of 629.76 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6118951
• Molecular Formula: C33H31N3O6S2
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.17
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC
• InChI: InChI=1S/C33H31N3O6S2/c1-4-18-42-25-17-14-23(19-26(25)41-6-3)28-27(29(37)22-12-15-24(16-13-22)40-5-2)30(38)31(39)36(28)32-34-35-33(44-32)43-20-21-10-8-7-9-11-21/h4,7-17,19,28,37H,1,5-6,18,20H2,2-3H3/b29-27+
• InChIKey: XYWYBBQTMHGPAD-ORIPQNMZSA-N
• XLogP: 6.82
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6118951) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2c2nnc(SCc3ccccc3)s2)cc1OCC.

What is the InChIKey of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is XYWYBBQTMHGPAD-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H31N3O6S2/c1-4-18-42-25-17-14-23(19-26(25)41-6-3)28-27(29(37)22-12-15-24(16-13-22)40-5-2)30(38)31(39)36(28)32-34-35-33(44-32)43-20-21-10-8-7-9-11-21/h4,7-17,19,28,37H,1,5-6,18,20H2,2-3H3/b29-27+.

What are the key properties of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 629.76 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6118951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).