3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid

C8H11BrN2O2S — CID 175719246

IUPAC3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid
SMILESCN(C)C(CC(=O)O)c1nc(Br)cs1
InChIInChI=1S/C8H11BrN2O2S/c1-11(2)5(3-7(12)13)8-10-6(9)4-14-8/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyWFZVSFCLURCPLO-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.98
Rot. Bonds4

About 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid

3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid (PubChem CID 175719246) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid
PubChem CID175719246
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid
SMILESCN(C)C(CC(=O)O)c1nc(Br)cs1
InChIInChI=1S/C8H11BrN2O2S/c1-11(2)5(3-7(12)13)8-10-6(9)4-14-8/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyWFZVSFCLURCPLO-UHFFFAOYSA-N
XLogP1.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-3-(3-methylthiophen-2-yl)propanoic acid
CID 64526594
(2S,3S)-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxy-2-methylpropanoic acid
CID 170055800
2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
CID 79399326
2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
CID 79398970
(3S)-3-(4-bromo-1,3-thiazol-2-yl)butan-1-ol
CID 101486525
(4-bromo-1,3-thiazol-2-yl)-(2-ethylphenyl)methanol
CID 114684273
2-amino-1-(4-bromo-1,3-thiazol-2-yl)ethanol
CID 114684436
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid
CID 79806488
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
CID 83692808
2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 107768433
6-[(4-bromo-1,3-thiazol-2-yl)amino]hexanoic acid
CID 79400565

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid?
The IUPAC name of 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid (CID 175719246) is 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid?
The canonical SMILES for 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid is CN(C)C(CC(=O)O)c1nc(Br)cs1.
What is the InChIKey of 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid?
The InChIKey is WFZVSFCLURCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-11(2)5(3-7(12)13)8-10-6(9)4-14-8/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid?
3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid has a molecular weight of 279.16 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-thiazol-2-yl)-3-(dimethylamino)propanoic acid is sourced from PubChem (CID 175719246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).