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

C27H19ClN2O5S — CID 41079223

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

(5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 41079223) has the molecular formula C27H19ClN2O5S and a molecular weight of 518.98 g/mol. Its IUPAC name is (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41079223
• Molecular Formula: C27H19ClN2O5S
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.07
• IUPAC Name: (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C27H19ClN2O5S/c1-14-2-4-15(5-3-14)23-22(24(31)16-6-9-19-20(12-16)35-11-10-34-19)25(32)26(33)30(23)27-29-18-8-7-17(28)13-21(18)36-27/h2-9,12-13,23,31H,10-11H2,1H3/t23-/m1/s1
• InChIKey: GAUIZDOODRXRBD-HSZRJFAPSA-N
• XLogP: 5.66
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 41079223) is (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

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

The InChIKey is GAUIZDOODRXRBD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H19ClN2O5S/c1-14-2-4-15(5-3-14)23-22(24(31)16-6-9-19-20(12-16)35-11-10-34-19)25(32)26(33)30(23)27-29-18-8-7-17(28)13-21(18)36-27/h2-9,12-13,23,31H,10-11H2,1H3/t23-/m1/s1.

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

(5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 518.98 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41079223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).