(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

C18H15F3N2O4S — CID 59549584

IUPAC(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
SMILESC[C@@]12C(=O)N(c3nc4ccc(OC(F)(F)F)cc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H15F3N2O4S/c1-16-11-5-6-12(26-11)17(16,2)14(25)23(13(16)24)15-22-9-4-3-8(7-10(9)28-15)27-18(19,20)21/h3-4,7,11-12H,5-6H2,1-2H3/t11-,12+,16-,17+
InChIKeyUCMLAGLRLOPBAX-OGRXGRENSA-N
MW412.39 g/mol
LogP3.64
Rot. Bonds2

About (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

(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 (PubChem CID 59549584) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59549584
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name(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
SMILESC[C@@]12C(=O)N(c3nc4ccc(OC(F)(F)F)cc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C18H15F3N2O4S/c1-16-11-5-6-12(26-11)17(16,2)14(25)23(13(16)24)15-22-9-4-3-8(7-10(9)28-15)27-18(19,20)21/h3-4,7,11-12H,5-6H2,1-2H3/t11-,12+,16-,17+
InChIKeyUCMLAGLRLOPBAX-OGRXGRENSA-N
XLogP3.64
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)N(c3nc4ccc(OC(F)(F)F)cc4s3)C(=O)[C@]1(C)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is UCMLAGLRLOPBAX-OGRXGRENSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-16-11-5-6-12(26-11)17(16,2)14(25)23(13(16)24)15-22-9-4-3-8(7-10(9)28-15)27-18(19,20)21/h3-4,7,11-12H,5-6H2,1-2H3/t11-,12+,16-,17+.
What are the key properties of (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?
(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 has a molecular weight of 412.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59549584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).