(3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

C11H8F3NOS — CID 86337082

IUPAC(3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CC[C@@]2(C(F)(F)F)Sc3ccccc3N12
InChIInChI=1S/C11H8F3NOS/c12-11(13,14)10-6-5-9(16)15(10)7-3-1-2-4-8(7)17-10/h1-4H,5-6H2/t10-/m0/s1
InChIKeyGOUXNECETFVNHE-JTQLQIEISA-N
MW259.25 g/mol
LogP3.18
Rot. Bonds

About (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

(3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 86337082) has the molecular formula C11H8F3NOS and a molecular weight of 259.25 g/mol. Its IUPAC name is (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name(3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID86337082
Molecular FormulaC11H8F3NOS
Molecular Weight259.25 g/mol
Exact Mass259.03
IUPAC Name(3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CC[C@@]2(C(F)(F)F)Sc3ccccc3N12
InChIInChI=1S/C11H8F3NOS/c12-11(13,14)10-6-5-9(16)15(10)7-3-1-2-4-8(7)17-10/h1-4H,5-6H2/t10-/m0/s1
InChIKeyGOUXNECETFVNHE-JTQLQIEISA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Pyrrolo(2,1-b)benzothiazol-1(2H)-one, 3,3a-dihydro-3a-methyl-
CID 203852
1,2,3,3a-Tetrahydropyrrolo[2,1-b]benzothiazol-1-one
CID 14147056
3-[2-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-benzothiazol-2-one
CID 71866542
6-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-1,6-benzothiazocin-5-one
CID 23053479
3a-(Trifluoromethyl)-3,3a-dihydrobenzo[d]pyrrolo[2,1-b]thiazol-1(2H)-one
CID 72942215
3a-(Difluoromethyl)-3,3a-dihydrobenzo[d]pyrrolo[2,1-b]thiazol-1(2H)-one
CID 72942218
3-(Trifluoromethyl)-1,3-benzothiazol-2-one
CID 123349335
3a-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 174584928
3a-(difluoromethyl)-2,3-dihydro-1H-pyrrolo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 174594942
1-Spiro[1,3-benzothiazole-2,1'-cyclopentane]-3-ylethanone
CID 12376237
(3aS)-1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 40138475
(3aR)-1-oxo-N-(2,2,2-trifluoroethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 40138476

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 86337082) is (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is O=C1CC[C@@]2(C(F)(F)F)Sc3ccccc3N12.
What is the InChIKey of (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is GOUXNECETFVNHE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H8F3NOS/c12-11(13,14)10-6-5-9(16)15(10)7-3-1-2-4-8(7)17-10/h1-4H,5-6H2/t10-/m0/s1.
What are the key properties of (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
(3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one has a molecular weight of 259.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 86337082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).