(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C32H31ClN2O5S — CID 6170231

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6170231) has the molecular formula C32H31ClN2O5S and a molecular weight of 591.13 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6170231
• Molecular Formula: C32H31ClN2O5S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.16
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C32H31ClN2O5S/c1-5-39-25-17-21(9-13-24(25)40-15-14-18(2)3)28-27(29(36)20-7-10-22(33)11-8-20)30(37)31(38)35(28)32-34-23-12-6-19(4)16-26(23)41-32/h6-13,16-18,28,36H,5,14-15H2,1-4H3/b29-27+
• InChIKey: OFSQJHMCFVTYFD-ORIPQNMZSA-N
• XLogP: 7.71
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6170231) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is OFSQJHMCFVTYFD-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H31ClN2O5S/c1-5-39-25-17-21(9-13-24(25)40-15-14-18(2)3)28-27(29(36)20-7-10-22(33)11-8-20)30(37)31(38)35(28)32-34-23-12-6-19(4)16-26(23)41-32/h6-13,16-18,28,36H,5,14-15H2,1-4H3/b29-27+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 591.13 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).