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

C35H36N2O7S — CID 98383175

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

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98383175) has the molecular formula C35H36N2O7S and a molecular weight of 628.75 g/mol. Its IUPAC name is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98383175
• Molecular Formula: C35H36N2O7S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.22
• IUPAC Name: (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC
• InChI: InChI=1S/C35H36N2O7S/c1-5-7-8-15-43-27-14-9-21(18-28(27)41-4)31-30(32(38)22-10-13-26-23(17-22)16-20(3)44-26)33(39)34(40)37(31)35-36-25-12-11-24(42-6-2)19-29(25)45-35/h9-14,17-20,31,38H,5-8,15-16H2,1-4H3/b32-30+/t20-,31+/m1/s1
• InChIKey: MONFEMFFBKCPMI-SMOAUKQDSA-N
• XLogP: 7.22
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	7.22
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': 'Aliphatic_long_chain', '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)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 98383175) is (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC.

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

The InChIKey is MONFEMFFBKCPMI-SMOAUKQDSA-N. The full InChI is InChI=1S/C35H36N2O7S/c1-5-7-8-15-43-27-14-9-21(18-28(27)41-4)31-30(32(38)22-10-13-26-23(17-22)16-20(3)44-26)33(39)34(40)37(31)35-36-25-12-11-24(42-6-2)19-29(25)45-35/h9-14,17-20,31,38H,5-8,15-16H2,1-4H3/b32-30+/t20-,31+/m1/s1.

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

(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 628.75 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98383175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).