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

C17H16N2O3S — CID 11724022

IUPAC(3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(c3nc4ccccc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C17H16N2O3S/c1-16-11-7-8-12(22-11)17(16,2)14(21)19(13(16)20)15-18-9-5-3-4-6-10(9)23-15/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,16-,17+
InChIKeyUWTQRBCOLLHFFL-OGRXGRENSA-N
MW328.39 g/mol
LogP2.74
Rot. Bonds1

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

(3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11724022) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2-(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-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11724022
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)N(c3nc4ccccc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C17H16N2O3S/c1-16-11-7-8-12(22-11)17(16,2)14(21)19(13(16)20)15-18-9-5-3-4-6-10(9)23-15/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,16-,17+
InChIKeyUWTQRBCOLLHFFL-OGRXGRENSA-N
XLogP2.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,7S,7aS)-2-(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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Related Compounds

(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
(3aS,4S,7R,7aR)-3a,7a-dimethyl-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 44432294
Cantharidimide
CID 44452338
7-Oxabicyclo(2.2.1)heptane-2-carboxylic acid, 3-(N-(2-benzothiazolyl)carbamoyl)-
CID 3056552
2-(Naphtho[1,2-d][1,3]thiazol-2-yl)hexahydro-1h-4,7-epoxyisoindole-1,3(2h)-dione
CID 255366
2-(1,3-Benzothiazol-2-ylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 303482
(3aS,4S,7R,7aR)-3a,7a-dimethyl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59549581
(3aR,4R,7S,7aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59549583
(3aS,4S,7R,7aR)-3a,7a-dimethyl-2-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59549584
(3aS,4R,7S,7aR)-3a,7a-dimethyl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 70837525
(3aR,4S,7R,7aS)-2-(6-fluoro-1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 70837527
(4R,7S,7aR)-3a,7a-dimethyl-2-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 70838317

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2-(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-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 11724022) is (3aR,4R,7S,7aS)-2-(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-(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-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)N(c3nc4ccccc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UWTQRBCOLLHFFL-OGRXGRENSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-16-11-7-8-12(22-11)17(16,2)14(21)19(13(16)20)15-18-9-5-3-4-6-10(9)23-15/h3-6,11-12H,7-8H2,1-2H3/t11-,12+,16-,17+.
What are the key properties of (3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 328.39 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2-(1,3-benzothiazol-2-yl)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11724022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).