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

C18H18N2O4S — CID 16664860

IUPAC(3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc2nc(N3C(=O)[C@@]4(C)[C@H]5CC[C@H](O5)[C@@]4(C)C3=O)sc2c1
InChIInChI=1S/C18H18N2O4S/c1-17-12-6-7-13(24-12)18(17,2)15(22)20(14(17)21)16-19-10-5-4-9(23-3)8-11(10)25-16/h4-5,8,12-13H,6-7H2,1-3H3/t12-,13+,17-,18+
InChIKeyVNNKJQBFJPCHTR-WVMBZCLNSA-N
MW358.42 g/mol
LogP2.75
Rot. Bonds2

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

(3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 16664860) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID16664860
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc2nc(N3C(=O)[C@@]4(C)[C@H]5CC[C@H](O5)[C@@]4(C)C3=O)sc2c1
InChIInChI=1S/C18H18N2O4S/c1-17-12-6-7-13(24-12)18(17,2)15(22)20(14(17)21)16-19-10-5-4-9(23-3)8-11(10)25-16/h4-5,8,12-13H,6-7H2,1-3H3/t12-,13+,17-,18+
InChIKeyVNNKJQBFJPCHTR-WVMBZCLNSA-N
XLogP2.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 16664860) is (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccc2nc(N3C(=O)[C@@]4(C)[C@H]5CC[C@H](O5)[C@@]4(C)C3=O)sc2c1.
What is the InChIKey of (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VNNKJQBFJPCHTR-WVMBZCLNSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-17-12-6-7-13(24-12)18(17,2)15(22)20(14(17)21)16-19-10-5-4-9(23-3)8-11(10)25-16/h4-5,8,12-13H,6-7H2,1-3H3/t12-,13+,17-,18+.
What are the key properties of (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 358.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-(6-methoxy-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 16664860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).