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

C11H9F2NOS — CID 86337087

IUPAC(3aR)-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-/m1/s1
InChIKeyXPOURVRXDBQGLN-LLVKDONJSA-N
MW241.26 g/mol
LogP2.88
Rot. Bonds1

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

(3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 86337087) has the molecular formula C11H9F2NOS and a molecular weight of 241.26 g/mol. Its IUPAC name is (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name(3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID86337087
Molecular FormulaC11H9F2NOS
Molecular Weight241.26 g/mol
Exact Mass241.04
IUPAC Name(3aR)-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-/m1/s1
InChIKeyXPOURVRXDBQGLN-LLVKDONJSA-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

(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724
N-[1-(4-methylphenyl)ethyl]-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 112816984
N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 56684905
(3aS)-N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 52539866
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763
4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid
CID 120528243
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 27698924
N-(3-carbamoyl-4-fluorophenyl)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 55612658
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 95233220
[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41409669

Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 86337087) is (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for (3aR)-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 (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is XPOURVRXDBQGLN-LLVKDONJSA-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-/m1/s1.
What are the key properties of (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
(3aR)-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 (3aR)-3a-(difluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 86337087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).