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

C33H32N2O7S — CID 98325721

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

(4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98325721) has the molecular formula C33H32N2O7S and a molecular weight of 600.69 g/mol. Its IUPAC name is (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98325721
• Molecular Formula: C33H32N2O7S
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.19
• IUPAC Name: (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC
• InChI: InChI=1S/C33H32N2O7S/c1-5-13-41-25-12-7-19(16-26(25)40-6-2)29-28(30(36)20-8-11-24-21(15-20)14-18(3)42-24)31(37)32(38)35(29)33-34-23-10-9-22(39-4)17-27(23)43-33/h7-12,15-18,29,36H,5-6,13-14H2,1-4H3/b30-28+/t18-,29-/m0/s1
• InChIKey: DTHIODGYPLTDIV-FLJNSMSWSA-N
• XLogP: 6.44
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	6.44
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,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98325721) is (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC.

What is the InChIKey of (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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 DTHIODGYPLTDIV-FLJNSMSWSA-N. The full InChI is InChI=1S/C33H32N2O7S/c1-5-13-41-25-12-7-19(16-26(25)40-6-2)29-28(30(36)20-8-11-24-21(15-20)14-18(3)42-24)31(37)32(38)35(29)33-34-23-10-9-22(39-4)17-27(23)43-33/h7-12,15-18,29,36H,5-6,13-14H2,1-4H3/b30-28+/t18-,29-/m0/s1.

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

(4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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 600.69 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2S)-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 98325721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).