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

C34H32N2O7S — CID 45128619

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

(4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 45128619) has the molecular formula C34H32N2O7S and a molecular weight of 612.70 g/mol. Its IUPAC name is (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 45128619
• Molecular Formula: C34H32N2O7S
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.19
• IUPAC Name: (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC
• InChI: InChI=1S/C34H32N2O7S/c1-5-14-42-26-13-8-20(17-27(26)41-7-3)30-29(31(37)21-9-12-25-22(16-21)15-19(4)43-25)32(38)33(39)36(30)34-35-24-11-10-23(40-6-2)18-28(24)44-34/h5,8-13,16-19,30,37H,1,6-7,14-15H2,2-4H3/b31-29-
• InChIKey: UYDCIPAVGVGJBP-YCNYHXFESA-N
• XLogP: 6.61
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	6.61
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 45128619) is (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OCC.

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

The InChIKey is UYDCIPAVGVGJBP-YCNYHXFESA-N. The full InChI is InChI=1S/C34H32N2O7S/c1-5-14-42-26-13-8-20(17-27(26)41-7-3)30-29(31(37)21-9-12-25-22(16-21)15-19(4)43-25)32(38)33(39)36(30)34-35-24-11-10-23(40-6-2)18-28(24)44-34/h5,8-13,16-19,30,37H,1,6-7,14-15H2,2-4H3/b31-29-.

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

(4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 612.70 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 45128619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).