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

C31H21ClN2O5S — CID 3408620

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3408620) has the molecular formula C31H21ClN2O5S and a molecular weight of 569.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3408620
• Molecular Formula: C31H21ClN2O5S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.09
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3cccc(Oc4ccccc4)c3)sc2c1
• InChI: InChI=1S/C31H21ClN2O5S/c1-38-22-14-15-24-25(17-22)40-31(33-24)34-27(19-6-5-9-23(16-19)39-21-7-3-2-4-8-21)26(29(36)30(34)37)28(35)18-10-12-20(32)13-11-18/h2-17,27,35H,1H3
• InChIKey: YVPODDOWDTXAGF-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	7.38
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 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 3408620) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(Cl)cc4)C3c3cccc(Oc4ccccc4)c3)sc2c1.

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

The InChIKey is YVPODDOWDTXAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O5S/c1-38-22-14-15-24-25(17-22)40-31(33-24)34-27(19-6-5-9-23(16-19)39-21-7-3-2-4-8-21)26(29(36)30(34)37)28(35)18-10-12-20(32)13-11-18/h2-17,27,35H,1H3.

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 569.04 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3408620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).