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

C37H32N2O6S — CID 4872721

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4872721) has the molecular formula C37H32N2O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4872721
• Molecular Formula: C37H32N2O6S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.20
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H32N2O6S/c1-20-14-21(2)32-30(15-20)46-37(38-32)39-33(24-10-13-28(29(18-24)43-4)44-19-23-8-6-5-7-9-23)31(35(41)36(39)42)34(40)25-11-12-27-26(17-25)16-22(3)45-27/h5-15,17-18,22,33,40H,16,19H2,1-4H3
• InChIKey: NDVKOHRAFCYAJZ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 4872721) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1.

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

The InChIKey is NDVKOHRAFCYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O6S/c1-20-14-21(2)32-30(15-20)46-37(38-32)39-33(24-10-13-28(29(18-24)43-4)44-19-23-8-6-5-7-9-23)31(35(41)36(39)42)34(40)25-11-12-27-26(17-25)16-22(3)45-27/h5-15,17-18,22,33,40H,16,19H2,1-4H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 632.74 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4872721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).