(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C29H24N2O6S — CID 94484349

About (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 94484349) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 94484349
• Molecular Formula: C29H24N2O6S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.14
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C29H24N2O6S/c1-3-35-19-8-5-17(6-9-19)25-24(26(32)18-7-11-21-22(15-18)37-13-12-36-21)27(33)28(34)31(25)29-30-20-10-4-16(2)14-23(20)38-29/h4-11,14-15,25,32H,3,12-13H2,1-2H3/t25-/m1/s1
• InChIKey: INOQUTBQBYJUQU-RUZDIDTESA-N
• XLogP: 5.40
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 94484349) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is INOQUTBQBYJUQU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-3-35-19-8-5-17(6-9-19)25-24(26(32)18-7-11-21-22(15-18)37-13-12-36-21)27(33)28(34)31(25)29-30-20-10-4-16(2)14-23(20)38-29/h4-11,14-15,25,32H,3,12-13H2,1-2H3/t25-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 528.59 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-ethoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 94484349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).