methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C12H11F3N2O3S — CID 51389501

IUPACmethyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)(c1cc(C)c2nc(N)sc2c1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c1-5-3-6(4-7-8(5)17-10(16)21-7)11(19,9(18)20-2)12(13,14)15/h3-4,19H,1-2H3,(H2,16,17)/t11-/m0/s1
InChIKeyRVNLBKTZHRLTLK-NSHDSACASA-N
MW320.29 g/mol
LogP2.11
Rot. Bonds2

About methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 51389501) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID51389501
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Namemethyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)(c1cc(C)c2nc(N)sc2c1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c1-5-3-6(4-7-8(5)17-10(16)21-7)11(19,9(18)20-2)12(13,14)15/h3-4,19H,1-2H3,(H2,16,17)/t11-/m0/s1
InChIKeyRVNLBKTZHRLTLK-NSHDSACASA-N
XLogP2.11
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Related Compounds

ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2222639
(2-amino-4-methyl-1,3-benzothiazol-6-yl) acetate
CID 174710079
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
CID 95987709
6-bromo-4-methyl-1,3-benzothiazol-2-amine
CID 17244948
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
2-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)oxy]ethyl N-tert-butylcarbamate
CID 142751175
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-2-(4-methylphenoxy)acetamide
CID 91680730
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,4-dimethoxybenzamide
CID 91680609
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 131932481
(2-amino-4-methyl-1,3-benzothiazol-6-yl)-pyrrolidin-1-ylmethanone
CID 28689590
methyl 2-amino-4-hydroxy-1,3-benzothiazole-6-carboxylate
CID 131616510
N-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-2-(3-methylphenoxy)acetamide
CID 91680729

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 51389501) is methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@@](O)(c1cc(C)c2nc(N)sc2c1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is RVNLBKTZHRLTLK-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-5-3-6(4-7-8(5)17-10(16)21-7)11(19,9(18)20-2)12(13,14)15/h3-4,19H,1-2H3,(H2,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 320.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 51389501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).