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

C33H32ClN3O5S2 — CID 6118564

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

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 6118564) has the molecular formula C33H32ClN3O5S2 and a molecular weight of 650.22 g/mol. Its IUPAC name is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 6118564
• Molecular Formula: C33H32ClN3O5S2
• Molecular Weight: 650.22 g/mol
• Exact Mass: 649.15
• IUPAC Name: (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2cccc(OCCC(C)C)c2)cc1
• InChI: InChI=1S/C33H32ClN3O5S2/c1-4-41-25-14-10-22(11-15-25)29(38)27-28(23-6-5-7-26(18-23)42-17-16-20(2)3)37(31(40)30(27)39)32-35-36-33(44-32)43-19-21-8-12-24(34)13-9-21/h5-15,18,20,28,38H,4,16-17,19H2,1-3H3/b29-27+
• InChIKey: JPXNMIZZFZDJHC-ORIPQNMZSA-N
• XLogP: 7.93
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.22
LogP ≤ 5	7.93
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': '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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 6118564) is (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4)s3)C2c2cccc(OCCC(C)C)c2)cc1.

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

The InChIKey is JPXNMIZZFZDJHC-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H32ClN3O5S2/c1-4-41-25-14-10-22(11-15-25)29(38)27-28(23-6-5-7-26(18-23)42-17-16-20(2)3)37(31(40)30(27)39)32-35-36-33(44-32)43-19-21-8-12-24(34)13-9-21/h5-15,18,20,28,38H,4,16-17,19H2,1-3H3/b29-27+.

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

(4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 650.22 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 6118564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).