3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one

C12H11F3N2OS — CID 116593055

IUPAC3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(N)(C(=O)Cc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c1-11(16,12(13,14)15)9(18)6-10-17-7-4-2-3-5-8(7)19-10/h2-5H,6,16H2,1H3
InChIKeyJISYWUWVRNNXLA-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.69
Rot. Bonds3

About 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one

3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one (PubChem CID 116593055) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
PubChem CID116593055
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one
SMILESCC(N)(C(=O)Cc1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c1-11(16,12(13,14)15)9(18)6-10-17-7-4-2-3-5-8(7)19-10/h2-5H,6,16H2,1H3
InChIKeyJISYWUWVRNNXLA-UHFFFAOYSA-N
XLogP2.69
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-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

7-amino-1-(1,3-benzothiazol-2-yl)-5,5-dimethylheptan-2-one
CID 116574888
3-amino-4,4,4-trifluoro-3-methyl-1-quinolin-2-ylbutan-2-one
CID 116593146
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-4,5,5-trimethylhexan-2-one
CID 55260522
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The IUPAC name of 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one (CID 116593055) is 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one.
What is the SMILES notation for 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The canonical SMILES for 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one is CC(N)(C(=O)Cc1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
The InChIKey is JISYWUWVRNNXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-11(16,12(13,14)15)9(18)6-10-17-7-4-2-3-5-8(7)19-10/h2-5H,6,16H2,1H3.
What are the key properties of 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one?
3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one has a molecular weight of 288.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-methylbutan-2-one is sourced from PubChem (CID 116593055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).