2-Bromo-4-methyl-1,3-thiazole-5-carboxylic acid

C5H4BrNO2SCAS 40003-41-6222.06 g/mol

Open in Covalent MOL file
SNBrOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C5H4BrNO2S
Molar mass
222.06 g/mol
Exact mass
220.9146 Da
logP
1.91Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
40003-41-6
SMILES
CC1=C(SC(=N1)Br)C(=O)O
InChIKey
HMSQZHBSTZZNGI-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-Bromo-4-methyl-1,3-thiazole-5-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethyl-1,3-thiazole-5-carboxylic acid53137-27-264 % similar Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate22900-83-053 % similar 4-Methyl-2-phenyl-thiazole-5-carboxylic acid33763-20-153 % similar 4-Methyl-1,2,3-thiadiazole-5-carboxylic acid18212-21-047 % similar 4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid39091-01-547 % similar 4-Methylthiazole-5-carboxylic acid20485-41-046 % similar 4-Methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolecarboxylic acid144059-86-946 % similar N-Boc-amino-4-methylthiazole-5-carboxylic acid302963-94-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-bromothiazole-4-carboxylate170235-26-4 Methyl 2-bromothiazole-5-carboxylate54045-74-8 Methyl 5-bromothiazole-4-carboxylate913836-22-3

Elsewhere

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