4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H23ClN2O6S — CID 3418960

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3418960) has the molecular formula C28H23ClN2O6S and a molecular weight of 551.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3418960
• Molecular Formula: C28H23ClN2O6S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.10
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3ccc(O)c(OCC)c3)sc2c1
• InChI: InChI=1S/C28H23ClN2O6S/c1-3-36-18-10-11-19-22(14-18)38-28(30-19)31-24(16-7-12-20(32)21(13-16)37-4-2)23(26(34)27(31)35)25(33)15-5-8-17(29)9-6-15/h5-14,24,32-33H,3-4H2,1-2H3
• InChIKey: MFDITNXTRRGACG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 3418960) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3ccc(O)c(OCC)c3)sc2c1.

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

The InChIKey is MFDITNXTRRGACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O6S/c1-3-36-18-10-11-19-22(14-18)38-28(30-19)31-24(16-7-12-20(32)21(13-16)37-4-2)23(26(34)27(31)35)25(33)15-5-8-17(29)9-6-15/h5-14,24,32-33H,3-4H2,1-2H3.

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 551.02 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3418960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).