(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C37H33N3O5S2 — CID 6008885

About (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6008885) has the molecular formula C37H33N3O5S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6008885
• Molecular Formula: C37H33N3O5S2
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.19
• IUPAC Name: (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccc(OCc3ccccc3)cc2)cc1
• InChI: InChI=1S/C37H33N3O5S2/c1-2-3-22-44-29-20-16-28(17-21-29)33(41)31-32(27-14-18-30(19-15-27)45-23-25-10-6-4-7-11-25)40(35(43)34(31)42)36-38-39-37(47-36)46-24-26-12-8-5-9-13-26/h4-21,32,41H,2-3,22-24H2,1H3/b33-31+
• InChIKey: HATUIGYTXDYVRX-QOSDPKFLSA-N
• XLogP: 8.21
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	8.21
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)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 6008885) is (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccccc4)s3)C2c2ccc(OCc3ccccc3)cc2)cc1.

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

The InChIKey is HATUIGYTXDYVRX-QOSDPKFLSA-N. The full InChI is InChI=1S/C37H33N3O5S2/c1-2-3-22-44-29-20-16-28(17-21-29)33(41)31-32(27-14-18-30(19-15-27)45-23-25-10-6-4-7-11-25)40(35(43)34(31)42)36-38-39-37(47-36)46-24-26-12-8-5-9-13-26/h4-21,32,41H,2-3,22-24H2,1H3/b33-31+.

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

(4E)-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 663.82 g/mol, XLogP of 8.21, 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)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6008885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).