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

C28H21ClN2O4S — CID 6120080

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6120080) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6120080
• Molecular Formula: C28H21ClN2O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.09
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C28H21ClN2O4S/c1-3-14-35-20-11-7-17(8-12-20)24-23(25(32)18-5-9-19(29)10-6-18)26(33)27(34)31(24)28-30-21-13-4-16(2)15-22(21)36-28/h3-13,15,24,32H,1,14H2,2H3/b25-23+
• InChIKey: WUDULPRJMDBDMI-WJTDDFOZSA-N
• XLogP: 6.45
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 6120080) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is WUDULPRJMDBDMI-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c1-3-14-35-20-11-7-17(8-12-20)24-23(25(32)18-5-9-19(29)10-6-18)26(33)27(34)31(24)28-30-21-13-4-16(2)15-22(21)36-28/h3-13,15,24,32H,1,14H2,2H3/b25-23+.

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.01 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).