4-Thiazoleacetic acid,2-(formylamino)- (75890-68-5)

The 2-Formamidothiazol-4-acetic acid, with the CAS registry number 75890-68-5, has the IUPAC name of 2-(2-formamido-1,3-thiazol-4-yl)acetic acid. As to its usage, it is widely applied as the pharmaceutic intermediate, such as for the cephalosporins, and its product categories are including Organic acids; intermediate of cefotiam.

The characteristics of this chemical are as follows: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -3.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 87.74; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 43.63 cm³; (15)Molar Volume: 116.3 cm³; (16)Polarizability: 17.29×10^-24 cm³; (17)Surface Tension: 82.5 dyne/cm; (18)Density: 1.6 g/cm³; (19)Flash Point: 201.2 °C; (20)Enthalpy of Vaporization: 69.71 kJ/mol; (21)Boiling Point: 409 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-07 mmHg at 25°C; (23)Exact Mass: 186.009913; (24)MonoIsotopic Mass: 186.009913; (25)Topological Polar Surface Area: 108; (26)Heavy Atom Count: 12; (27)Complexity: 188.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=C(N=C(S1)NC=O)CC(=O)O
(2)InChI: InChI=1S/C6H6N2O3S/c9-3-7-6-8-4(2-12-6)1-5(10)11/h2-3H,1H2,(H,10,11)(H,7,8,9)
(3)InChIKey: MXBRIEOXXKWWCE-UHFFFAOYSA-N