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

C11H8F3NOS — CID 86337081

IUPAC(3aR)-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-/m1/s1
InChIKeyGOUXNECETFVNHE-SNVBAGLBSA-N
MW259.25 g/mol
LogP3.18
Rot. Bonds

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

(3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 86337081) has the molecular formula C11H8F3NOS and a molecular weight of 259.25 g/mol. Its IUPAC name is (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name(3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID86337081
Molecular FormulaC11H8F3NOS
Molecular Weight259.25 g/mol
Exact Mass259.03
IUPAC Name(3aR)-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-/m1/s1
InChIKeyGOUXNECETFVNHE-SNVBAGLBSA-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

Analyze (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 86337081) is (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for (3aR)-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 (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is GOUXNECETFVNHE-SNVBAGLBSA-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-/m1/s1.
What are the key properties of (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
(3aR)-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 (3aR)-3a-(trifluoromethyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 86337081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).