(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C15H12N2O3S — CID 68539749

IUPAC(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3ncsc3c1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H12N2O3S/c18-14-12-9-3-4-10(20-9)13(12)15(19)17(14)7-1-2-8-11(5-7)21-6-16-8/h1-2,5-6,9-10,12-13H,3-4H2/t9-,10+,12-,13+
InChIKeyRVPMXRYGFJXEFG-NIFPGPBJSA-N
MW300.34 g/mol
LogP1.96
Rot. Bonds1

About (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 68539749) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID68539749
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc3ncsc3c1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H12N2O3S/c18-14-12-9-3-4-10(20-9)13(12)15(19)17(14)7-1-2-8-11(5-7)21-6-16-8/h1-2,5-6,9-10,12-13H,3-4H2/t9-,10+,12-,13+
InChIKeyRVPMXRYGFJXEFG-NIFPGPBJSA-N
XLogP1.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 68539749) is (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc3ncsc3c1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RVPMXRYGFJXEFG-NIFPGPBJSA-N. The full InChI is InChI=1S/C15H12N2O3S/c18-14-12-9-3-4-10(20-9)13(12)15(19)17(14)7-1-2-8-11(5-7)21-6-16-8/h1-2,5-6,9-10,12-13H,3-4H2/t9-,10+,12-,13+.
What are the key properties of (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 300.34 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 68539749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).