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

C11H9F2NOS — CID 86337088

IUPAC(3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CC[C@@]2(C(F)F)Sc3ccccc3N12
InChIInChI=1S/C11H9F2NOS/c12-10(13)11-6-5-9(15)14(11)7-3-1-2-4-8(7)16-11/h1-4,10H,5-6H2/t11-/m0/s1
InChIKeyXPOURVRXDBQGLN-NSHDSACASA-N
MW241.26 g/mol
LogP2.88
Rot. Bonds1

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

(3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 86337088) has the molecular formula C11H9F2NOS and a molecular weight of 241.26 g/mol. Its IUPAC name is (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name(3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID86337088
Molecular FormulaC11H9F2NOS
Molecular Weight241.26 g/mol
Exact Mass241.04
IUPAC Name(3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESO=C1CC[C@@]2(C(F)F)Sc3ccccc3N12
InChIInChI=1S/C11H9F2NOS/c12-10(13)11-6-5-9(15)14(11)7-3-1-2-4-8(7)16-11/h1-4,10H,5-6H2/t11-/m0/s1
InChIKeyXPOURVRXDBQGLN-NSHDSACASA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.88
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-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 86337088) is (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is O=C1CC[C@@]2(C(F)F)Sc3ccccc3N12.
What is the InChIKey of (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is XPOURVRXDBQGLN-NSHDSACASA-N. The full InChI is InChI=1S/C11H9F2NOS/c12-10(13)11-6-5-9(15)14(11)7-3-1-2-4-8(7)16-11/h1-4,10H,5-6H2/t11-/m0/s1.
What are the key properties of (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
(3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one has a molecular weight of 241.26 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 86337088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).