3-(trifluoromethyl)-1,3-benzothiazol-2-one

C8H4F3NOS — CID 123349335

IUPAC3-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1C(F)(F)F
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)12-5-3-1-2-4-6(5)14-7(12)13/h1-4H
InChIKeyKOTADWZJJWGIBM-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.54
Rot. Bonds

About 3-(trifluoromethyl)-1,3-benzothiazol-2-one

3-(trifluoromethyl)-1,3-benzothiazol-2-one (PubChem CID 123349335) has the molecular formula C8H4F3NOS and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,3-benzothiazol-2-one
PubChem CID123349335
Molecular FormulaC8H4F3NOS
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name3-(trifluoromethyl)-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1C(F)(F)F
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)12-5-3-1-2-4-6(5)14-7(12)13/h1-4H
InChIKeyKOTADWZJJWGIBM-UHFFFAOYSA-N
XLogP2.54
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(trifluoromethyl)-1,3-benzothiazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

Benzothiazolone
CID 13625
2-Benzothiazolinone, 6-fluoro-
CID 44667
3-Methylbenzothiazole-2(3H)-thione
CID 75264
3-Hydroxymethyl-1,3-benzothiazole-2-thione
CID 854167
Benzothiazole-2(3H)-thione,potassium salt
CID 23686450
3-(2-Chloro-ethyl)-3H-benzothiazol-2-one
CID 272711
3-Acetyl-2-benzothiazolone
CID 689052
1-(3-Methyl-3H-benzothiazol-2-ylidene)-propane-2-thione
CID 721517
3-methylbenzothiazole-2(3H)-selone
CID 76030
3-Allyl-2,3-dihydro-1,3-benzothiazol-2-one
CID 2801692
3-[4-(Azepan-1-yl)butyl]-1,3-benzothiazol-2-one
CID 71817537
3-[5-(Azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(trifluoromethyl)-1,3-benzothiazol-2-one (CID 123349335) is 3-(trifluoromethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(trifluoromethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(trifluoromethyl)-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-1,3-benzothiazol-2-one?
The InChIKey is KOTADWZJJWGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS/c9-8(10,11)12-5-3-1-2-4-6(5)14-7(12)13/h1-4H.
What are the key properties of 3-(trifluoromethyl)-1,3-benzothiazol-2-one?
3-(trifluoromethyl)-1,3-benzothiazol-2-one has a molecular weight of 219.19 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 123349335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).