Ethyl 2-formamidothiazol-4-acetate

The 4-Thiazoleacetic acid,2-(formylamino)-, ethyl ester, with the CAS registry number 64987-05-9, is also known as 4-(Carbethoxymethyl)-2-formamidothiazole. It belongs to the product category of Pharmaceutical Intermediates. Its EINECS number is 265-300-8. This chemical's molecular formula is C₈H₁₀N₂O₃S and molecular weight is 214.24. What's more, its systematic name is ethyl [2-(formylamino)-1,3-thiazol-4-yl]acetate. It is used as an intermediate of cephalosporin drugs.

Physical properties of 4-Thiazoleacetic acid,2-(formylamino)-, ethyl ester are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.69; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 11.29; (6)ACD/BCF (pH 7.4): 11.29; (7)ACD/KOC (pH 5.5): 197.3; (8)ACD/KOC (pH 7.4): 197.3; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.74 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 53.11 cm³; (15)Molar Volume: 158.2 cm³; (16)Polarizability: 21.05×10^-24cm³; (17)Surface Tension: 56.2 dyne/cm; (18)Density: 1.354 g/cm³; (19)Flash Point: 160.3 °C; (20)Enthalpy of Vaporization: 58.5 kJ/mol; (21)Boiling Point: 341.4 °C at 760 mmHg; (22)Vapour Pressure: 8.07E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by (2-amino-thiazol-4-yl)-acetic acid ethyl ester and acetic formic anhydride by external cooling. The reaction time is 1 hour. The yield is about 91%.

Uses of 4-Thiazoleacetic acid,2-(formylamino)-, ethyl ester: it can be used to produce (2-formylamino-3-oxy-thiazol-4-yl)-acetic acid ethyl ester. It will need reagent 85% m-chloroperbenzoic acid and solvent CHCl₃ with the reaction time of 48 hours. The yield is about 55%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CNc1nc(cs1)CC(=O)OCC
(2)Std. 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)
(3)Std. InChIKey: UAGSMUJDTUOTFP-UHFFFAOYSA-N