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

C31H20ClFN2O4S — CID 3427415

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3427415) has the molecular formula C31H20ClFN2O4S and a molecular weight of 571.03 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3427415
• Molecular Formula: C31H20ClFN2O4S
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.08
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H20ClFN2O4S/c32-21-10-6-20(7-11-21)28(36)26-27(19-8-13-23(14-9-19)39-17-18-4-2-1-3-5-18)35(30(38)29(26)37)31-34-24-15-12-22(33)16-25(24)40-31/h1-16,27,36H,17H2
• InChIKey: XLOKHJOTHWFANE-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	7.29
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3427415) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccc(F)cc3s2)C(c2ccc(OCc3ccccc3)cc2)C1=C(O)c1ccc(Cl)cc1.

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

The InChIKey is XLOKHJOTHWFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClFN2O4S/c32-21-10-6-20(7-11-21)28(36)26-27(19-8-13-23(14-9-19)39-17-18-4-2-1-3-5-18)35(30(38)29(26)37)31-34-24-15-12-22(33)16-25(24)40-31/h1-16,27,36H,17H2.

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 571.03 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3427415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).