4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C35H28N2O5S — CID 4872939

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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4872939) has the molecular formula C35H28N2O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4872939
• Molecular Formula: C35H28N2O5S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.17
• IUPAC Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)CC(C)O5)C3c3ccc(OCc4ccccc4)cc3)sc2c1
• InChI: InChI=1S/C35H28N2O5S/c1-20-8-14-27-29(16-20)43-35(36-27)37-31(23-9-12-26(13-10-23)41-19-22-6-4-3-5-7-22)30(33(39)34(37)40)32(38)24-11-15-28-25(18-24)17-21(2)42-28/h3-16,18,21,31,38H,17,19H2,1-2H3
• InChIKey: KBNHGJJMAILFAX-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	7.13
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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4872939) is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is Cc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)CC(C)O5)C3c3ccc(OCc4ccccc4)cc3)sc2c1.

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

The InChIKey is KBNHGJJMAILFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O5S/c1-20-8-14-27-29(16-20)43-35(36-27)37-31(23-9-12-26(13-10-23)41-19-22-6-4-3-5-7-22)30(33(39)34(37)40)32(38)24-11-15-28-25(18-24)17-21(2)42-28/h3-16,18,21,31,38H,17,19H2,1-2H3.

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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 588.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4872939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).