methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate

C11H9F3N2O2S — CID 43135001

IUPACmethyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H9F3N2O2S/c1-18-9(17)5-15-10-16-7-4-6(11(12,13)14)2-3-8(7)19-10/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKDFNHFRISAQXTI-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.90
Rot. Bonds3

About methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate

methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate (PubChem CID 43135001) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
PubChem CID43135001
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Namemethyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C11H9F3N2O2S/c1-18-9(17)5-15-10-16-7-4-6(11(12,13)14)2-3-8(7)19-10/h2-4H,5H2,1H3,(H,15,16)
InChIKeyKDFNHFRISAQXTI-UHFFFAOYSA-N
XLogP2.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 43247444
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
N',N'-dimethyl-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethane-1,2-diamine
CID 43247437
N-(2,3-dimethylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 64596986
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160
1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pentan-2-ol
CID 133342940
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692
diethyl 2-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methylidene]propanedioate
CID 172703933
N-(2-methyl-3-methylsulfanylpropyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63958665
methyl 2-[2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 54520275
3-methyl-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 103801562
N-[(3-methylcyclopentyl)methyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 107414302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate (CID 43135001) is methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate is COC(=O)CNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate?
The InChIKey is KDFNHFRISAQXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c1-18-9(17)5-15-10-16-7-4-6(11(12,13)14)2-3-8(7)19-10/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate?
methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate has a molecular weight of 290.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]acetate is sourced from PubChem (CID 43135001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).