(4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C32H31ClN2O5S — CID 6276493

About (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6276493) has the molecular formula C32H31ClN2O5S and a molecular weight of 591.13 g/mol. Its IUPAC name is (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6276493
• Molecular Formula: C32H31ClN2O5S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.16
• IUPAC Name: (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3cccc(OCCCC)c3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C32H31ClN2O5S/c1-3-5-16-39-23-13-10-20(11-14-23)28-27(29(36)21-8-7-9-24(18-21)40-17-6-4-2)30(37)31(38)35(28)32-34-25-15-12-22(33)19-26(25)41-32/h7-15,18-19,28,36H,3-6,16-17H2,1-2H3/b29-27+
• InChIKey: SXWJSYOYGRLUCJ-ORIPQNMZSA-N
• XLogP: 7.93
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	7.93
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': 'Aliphatic_long_chain', '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)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6276493) is (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3cccc(OCCCC)c3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is SXWJSYOYGRLUCJ-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H31ClN2O5S/c1-3-5-16-39-23-13-10-20(11-14-23)28-27(29(36)21-8-7-9-24(18-21)40-17-6-4-2)30(37)31(38)35(28)32-34-25-15-12-22(33)19-26(25)41-32/h7-15,18-19,28,36H,3-6,16-17H2,1-2H3/b29-27+.

What are the key properties of (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 591.13 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(6-chloro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6276493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).