(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid

C9H12BrNO3S — CID 170055800

IUPAC(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid
SMILESCCO[C@H](c1nc(Br)cs1)[C@H](C)C(=O)O
InChIInChI=1S/C9H12BrNO3S/c1-3-14-7(5(2)9(12)13)8-11-6(10)4-15-8/h4-5,7H,3H2,1-2H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyQNLGOMBKLCRWSC-FSPLSTOPSA-N
MW294.17 g/mol
LogP2.70
Rot. Bonds5

About (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid

(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid (PubChem CID 170055800) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid
PubChem CID170055800
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC Name(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid
SMILESCCO[C@H](c1nc(Br)cs1)[C@H](C)C(=O)O
InChIInChI=1S/C9H12BrNO3S/c1-3-14-7(5(2)9(12)13)8-11-6(10)4-15-8/h4-5,7H,3H2,1-2H3,(H,12,13)/t5-,7-/m0/s1
InChIKeyQNLGOMBKLCRWSC-FSPLSTOPSA-N
XLogP2.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-(4-bromo-1,3-thiazol-2-yl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762767
(2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid
CID 161600220
(2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
CID 162762635
2-Amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid;ethane
CID 162763113
2-Amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
CID 162763114
methyl (2S)-3-(4-bromo-1,3-thiazol-2-yl)-2-methylpropanoate
CID 164959069
3-(4-Bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
CID 169741709
3-(4-Bromo-1,3-thiazol-2-yl)-3-hydroxypropanoic acid
CID 175918379
Ethyl 3-(4-bromo-1,3-thiazol-2-yl)-3-(2-oxoethoxy)propanoate
CID 175918380
3-(4-Bromo-1,3-thiazol-2-yl)-2-methylpropanoic acid
CID 83693234
3-(4-Bromo-1,3-thiazol-2-yl)butanoic acid
CID 83693235
[(1S)-1-(4-bromo-1,3-thiazol-2-yl)ethyl] butanoate
CID 101584575

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid?
The IUPAC name of (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid (CID 170055800) is (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid?
The canonical SMILES for (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid is CCO[C@H](c1nc(Br)cs1)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid?
The InChIKey is QNLGOMBKLCRWSC-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-3-14-7(5(2)9(12)13)8-11-6(10)4-15-8/h4-5,7H,3H2,1-2H3,(H,12,13)/t5-,7-/m0/s1.
What are the key properties of (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid?
(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid has a molecular weight of 294.17 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid is sourced from PubChem (CID 170055800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).