(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H15N3O4S — CID 59858064

IUPAC(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12O[C@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc4nsnc4c3)C(=O)[C@H]12
InChIInChI=1S/C16H15N3O4S/c1-15-6-10(20)16(2,23-15)12-11(15)13(21)19(14(12)22)7-3-4-8-9(5-7)18-24-17-8/h3-5,10-12,20H,6H2,1-2H3/t10-,11+,12-,15+,16-/m0/s1
InChIKeySFJDURBMIXYXQG-GNNBREFNSA-N
MW345.38 g/mol
LogP1.11
Rot. Bonds1

About (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 59858064) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID59858064
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12O[C@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc4nsnc4c3)C(=O)[C@H]12
InChIInChI=1S/C16H15N3O4S/c1-15-6-10(20)16(2,23-15)12-11(15)13(21)19(14(12)22)7-3-4-8-9(5-7)18-24-17-8/h3-5,10-12,20H,6H2,1-2H3/t10-,11+,12-,15+,16-/m0/s1
InChIKeySFJDURBMIXYXQG-GNNBREFNSA-N
XLogP1.11
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 59858064) is (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@]12O[C@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc4nsnc4c3)C(=O)[C@H]12.
What is the InChIKey of (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is SFJDURBMIXYXQG-GNNBREFNSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-15-6-10(20)16(2,23-15)12-11(15)13(21)19(14(12)22)7-3-4-8-9(5-7)18-24-17-8/h3-5,10-12,20H,6H2,1-2H3/t10-,11+,12-,15+,16-/m0/s1.
What are the key properties of (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 345.38 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7R,7aS)-2-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 59858064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).