2H-Thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide

C₉H₉NO₅S₂CAS 59804-25-0275.29 g/mol

Open in Covalent MOL file

Alkene Ester Sulfonamide

Properties

Molecular formula: C₉H₉NO₅S₂
Molar mass: 275.29 g/mol
Exact mass: 274.9922 Da
logP: 0.78Crippen estimate
Polar surface area: 83.9 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

59804-25-0

SMILES

COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1C

InChIKey

OKNMAOBDSCJUDO-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO5S2/c1-10-6(9(12)15-2)7(11)8-5(3-4-16-8)17(10,13)14/h3-4,11H,1-2H3

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Work with 2H-Thieno[2,3-e]-1,2-thiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide

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

2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide35511-15-063 % similar Tenoxicam59804-37-453 % similar 4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid ethylester 1,1-dioxide24683-26-948 % similar Methyl 3-(chlorosulfonyl)-2-thiophenecarboxylate59337-92-740 % similar Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate59337-93-840 % similar Methyl 3-methylthiophene-2-carboxylate81452-54-239 % similar 4-Hydroxy-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide35511-14-936 % similar Methyl 3-hydroxythiophene-2-carboxylate5118-06-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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