Ethyl 2-formamidothiazol-4-acetate

C₈H₁₀N₂O₃SCAS 64987-05-9214.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀N₂O₃S
Molar mass: 214.24 g/mol
Exact mass: 214.0412 Da
Melting point: 119–120 °C
logP: 0.82Crippen estimate
Polar surface area: 68.3 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

64987-05-9

SMILES

CCOC(=O)CC1=CSC(=N1)NC=O

InChIKey

UAGSMUJDTUOTFP-UHFFFAOYSA-N

InChI

InChI=1S/C8H10N2O3S/c1-2-13-7(12)3-6-4-14-8(10-6)9-5-11/h4-5H,2-3H2,1H3,(H,9,10,11)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.05 (s, 1H), 7.40 (br s, 1H), 7.32 (s, 1H), 4.08 (q, J = 7.0 Hz, 2H), 3.87 (s, 2H), 1.26 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.7, 163.3, 163.1, 148.8, 120.8, 60.8, 45.8, 13.6.

[M + H]+

[M + H]+ Calcd for C8H11N2O3S 215.0485

[M + Na]+

[M + Na]+ Calcd for C8H10N2NaO3S 237.0304

[M − H]−

[M − H]− Calcd for C8H9N2O3S 213.0339

Elemental analysis

Anal. Calcd for C8H10N2O3S: C, 44.85; H, 4.71; N, 13.08; S, 14.96.

Weigh it out

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

Names and synonyms

4 names

Ethyl 2-(formylamino)-4-thiazoleacetate
4-Thiazoleacetic acid, 2-(formylamino)-, ethyl ester
4-(Carbethoxymethyl)-2-formamidothiazole
Ethyl 2-(formylamino)-4-thiazolacetate

Work with Ethyl 2-formamidothiazol-4-acetate

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-(Formylamino)-4-thiazoleacetic acid75890-68-560 % similar Ethyl 2-amino-4-thiazoleacetate53266-94-758 % similar Ethyl 2-(formylamino)-alpha-oxo-4-thiazoleacetate64987-03-757 % similar (4-Hydroxy-thiazol-2-yl)acetic acid ethyl ester79878-57-248 % similar Ethyl 2-pyridylacetate2739-98-244 % similar Ethyl N-formylglycinate3154-51-643 % similar (2-Formamido-1,3-thiazol-4-yl)(oxo)acetic acid64987-06-041 % similar Ethyl 4-pyridineacetate54401-85-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetylsulfanilamide121-61-9 Sulfacetamide144-80-9 Tosylurea1694-06-0 7-Aminodeacetoxycephalosporanic acid22252-43-3 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-3 Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate53554-29-3 Diazald80-11-5

Elsewhere

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