4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C32H24N2O5S — CID 4628012

About 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4628012) has the molecular formula C32H24N2O5S and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4628012
• Molecular Formula: C32H24N2O5S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.14
• IUPAC Name: 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3cccc(OCc4ccccc4)c3)sc2c1
• InChI: InChI=1S/C32H24N2O5S/c1-38-23-15-16-25-26(18-23)40-32(33-25)34-28(27(30(36)31(34)37)29(35)21-11-6-3-7-12-21)22-13-8-14-24(17-22)39-19-20-9-4-2-5-10-20/h2-18,28,35H,19H2,1H3
• InChIKey: BUSVVJQBYPQKSC-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	6.51
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-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4628012) is 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3cccc(OCc4ccccc4)c3)sc2c1.

What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BUSVVJQBYPQKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O5S/c1-38-23-15-16-25-26(18-23)40-32(33-25)34-28(27(30(36)31(34)37)29(35)21-11-6-3-7-12-21)22-13-8-14-24(17-22)39-19-20-9-4-2-5-10-20/h2-18,28,35H,19H2,1H3.

What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 548.62 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(phenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4628012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).