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

C12H11F3N2O3S — CID 2222639

IUPACethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1ccc2nc(N)sc2c1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c1-2-20-9(18)11(19,12(13,14)15)6-3-4-7-8(5-6)21-10(16)17-7/h3-5,19H,2H2,1H3,(H2,16,17)/t11-/m0/s1
InChIKeyRXFFHJBWYLTWML-NSHDSACASA-N
MW320.29 g/mol
LogP2.19
Rot. Bonds3

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

ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2222639) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2222639
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Nameethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@@](O)(c1ccc2nc(N)sc2c1)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c1-2-20-9(18)11(19,12(13,14)15)6-3-4-7-8(5-6)21-10(16)17-7/h3-5,19H,2H2,1H3,(H2,16,17)/t11-/m0/s1
InChIKeyRXFFHJBWYLTWML-NSHDSACASA-N
XLogP2.19
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980
methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 51389501
N-[2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropyl]cyclopropanecarboxamide
CID 178113671
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)prop-2-enoate
CID 169480476
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 91926224
ethyl 2-[4-amino-3-(1H-indol-2-yl)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 151059968
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
CID 3492337

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 2222639) is ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@@](O)(c1ccc2nc(N)sc2c1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is RXFFHJBWYLTWML-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-2-20-9(18)11(19,12(13,14)15)6-3-4-7-8(5-6)21-10(16)17-7/h3-5,19H,2H2,1H3,(H2,16,17)/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 320.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-amino-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2222639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).