(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

C18H15F3N2O3S — CID 70838317

IUPAC(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
SMILESCC12C(=O)N(c3nc4ccc(C(F)(F)F)cc4s3)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H15F3N2O3S/c1-16-11-5-6-12(26-11)17(16,2)14(25)23(13(16)24)15-22-9-4-3-8(18(19,20)21)7-10(9)27-15/h3-4,7,11-12H,5-6H2,1-2H3/t11-,12+,16+,17?/m0/s1
InChIKeyOFHSCPQWHWOHKK-KBWJALHXSA-N
MW396.39 g/mol
LogP3.76
Rot. Bonds1

About (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

(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 (PubChem CID 70838317) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70838317
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name(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
SMILESCC12C(=O)N(c3nc4ccc(C(F)(F)F)cc4s3)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H15F3N2O3S/c1-16-11-5-6-12(26-11)17(16,2)14(25)23(13(16)24)15-22-9-4-3-8(18(19,20)21)7-10(9)27-15/h3-4,7,11-12H,5-6H2,1-2H3/t11-,12+,16+,17?/m0/s1
InChIKeyOFHSCPQWHWOHKK-KBWJALHXSA-N
XLogP3.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12C(=O)N(c3nc4ccc(C(F)(F)F)cc4s3)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is OFHSCPQWHWOHKK-KBWJALHXSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-16-11-5-6-12(26-11)17(16,2)14(25)23(13(16)24)15-22-9-4-3-8(18(19,20)21)7-10(9)27-15/h3-4,7,11-12H,5-6H2,1-2H3/t11-,12+,16+,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.39 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70838317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).