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

C37H32N2O7S — CID 6172948

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

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6172948) has the molecular formula C37H32N2O7S and a molecular weight of 648.74 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6172948
• Molecular Formula: C37H32N2O7S
• Molecular Weight: 648.74 g/mol
• Exact Mass: 648.19
• IUPAC Name: (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H32N2O7S/c1-4-44-30-18-23(10-15-29(30)45-20-22-8-6-5-7-9-22)33-32(34(40)24-11-14-28-25(17-24)16-21(2)46-28)35(41)36(42)39(33)37-38-27-13-12-26(43-3)19-31(27)47-37/h5-15,17-19,21,33,40H,4,16,20H2,1-3H3/b34-32+
• InChIKey: HVHKVIAFIOCFPO-NWBJSICCSA-N
• XLogP: 7.23
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6172948) is (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1.

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

The InChIKey is HVHKVIAFIOCFPO-NWBJSICCSA-N. The full InChI is InChI=1S/C37H32N2O7S/c1-4-44-30-18-23(10-15-29(30)45-20-22-8-6-5-7-9-22)33-32(34(40)24-11-14-28-25(17-24)16-21(2)46-28)35(41)36(42)39(33)37-38-27-13-12-26(43-3)19-31(27)47-37/h5-15,17-19,21,33,40H,4,16,20H2,1-3H3/b34-32+.

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

(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 648.74 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).