(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione

C31H28N2O7S — CID 98382648

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98382648) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98382648
• Molecular Formula: C31H28N2O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.16
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC
• InChI: InChI=1S/C31H28N2O7S/c1-5-38-20-8-6-18(14-22(20)37-4)27-25(28(34)19-7-9-21-23(15-19)40-11-10-39-21)29(35)30(36)33(27)31-32-26-17(3)12-16(2)13-24(26)41-31/h6-9,12-15,27,34H,5,10-11H2,1-4H3/b28-25+/t27-/m1/s1
• InChIKey: OXADDQXORPTXFI-RXDXAXPSSA-N
• XLogP: 5.72
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.72
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,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 98382648) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is OXADDQXORPTXFI-RXDXAXPSSA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-5-38-20-8-6-18(14-22(20)37-4)27-25(28(34)19-7-9-21-23(15-19)40-11-10-39-21)29(35)30(36)33(27)31-32-26-17(3)12-16(2)13-24(26)41-31/h6-9,12-15,27,34H,5,10-11H2,1-4H3/b28-25+/t27-/m1/s1.

What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 572.64 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).