(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

C32H30ClN3O6S2 — CID 6078752

About (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6078752) has the molecular formula C32H30ClN3O6S2 and a molecular weight of 652.19 g/mol. Its IUPAC name is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6078752
• Molecular Formula: C32H30ClN3O6S2
• Molecular Weight: 652.19 g/mol
• Exact Mass: 651.13
• IUPAC Name: (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C32H30ClN3O6S2/c1-4-5-16-42-23-13-8-20(9-14-23)28(37)26-27(21-10-15-24(40-2)25(17-21)41-3)36(30(39)29(26)38)31-34-35-32(44-31)43-18-19-6-11-22(33)12-7-19/h6-15,17,27,37H,4-5,16,18H2,1-3H3/b28-26+
• InChIKey: VMQDSAUIUJSNIX-BYCLXTJYSA-N
• XLogP: 7.31
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.19
LogP ≤ 5	7.31
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': '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)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 6078752) is (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is VMQDSAUIUJSNIX-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H30ClN3O6S2/c1-4-5-16-42-23-13-8-20(9-14-23)28(37)26-27(21-10-15-24(40-2)25(17-21)41-3)36(30(39)29(26)38)31-34-35-32(44-31)43-18-19-6-11-22(33)12-7-19/h6-15,17,27,37H,4-5,16,18H2,1-3H3/b28-26+.

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

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 652.19 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6078752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).