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23176-01-4

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Basic Information
CAS No.: 23176-01-4
Name: 3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester
Article Data: 12
Molecular Structure:
Molecular Structure of 23176-01-4 (3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester)
Formula: C7H9NO3S2
Molecular Weight: 219.285
Synonyms: 3-Ethoxycarbonylmethylrhodanine;NSC 97097;Rhodanine-N-acetic acid ethyl ester;
Density: 1.43 g/cm3
Boiling Point: 315.5 °C at 760 mmHg
Flash Point: 144.6 °C
PSA: 104.00000
LogP: 0.34770
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Specification

The 3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester is an organic compound with the formula C7H9NO3S2. The IUPAC name of this chemical is ethyl 2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate. With the CAS registry number 23176-01-4, it is also named as 4-Oxo-2-thioxo-3-thiazolidineacetic acid, ethyl ester.

Physical properties about 3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester are: (1)ACD/LogP: 0.63; (2)ACD/LogD (pH 5.5): 0.63; (3)ACD/LogD (pH 7.4): 0.63; (4)ACD/BCF (pH 5.5): 1.77; (5)ACD/BCF (pH 7.4): 1.77; (6)ACD/KOC (pH 5.5): 52.31; (7)ACD/KOC (pH 7.4): 52.31; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 104 Å2; (11)Index of Refraction: 1.617; (12)Molar Refractivity: 53.39 cm3; (13)Molar Volume: 152.4 cm3; (14)Polarizability: 21.16×10-24cm3; (15)Surface Tension: 67.4 dyne/cm; (16)Density: 1.43 g/cm3; (17)Flash Point: 144.6 °C; (18)Enthalpy of Vaporization: 55.67 kJ/mol; (19)Boiling Point: 315.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000437 mmHg at 25°C.

Uses of 3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester: it can be used to produce 3-ethoxycarbonylmethyl-5-(2-chloro-1-hydroxyethyl)rhodanine at temperature of 0 °C. It will need reagent NaHCO3 and solvents H2O, diethyl ether with reaction time of 3 hours. The yield is about 71%.

3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester and chloroacetaldehyde can be used to produce 3-ethoxycarbonylmethyl-5-(2-chloro-1-hydroxyethyl)rhodanine

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CN1C(=O)CSC1=S
(2)InChI: InChI=1/C7H9NO3S2/c1-2-11-6(10)3-8-5(9)4-13-7(8)12/h2-4H2,1H3
(3)InChIKey: QDRLGCJQLOXVLY-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H9NO3S2/c1-2-11-6(10)3-8-5(9)4-13-7(8)12/h2-4H2,1H3
(5)Std. InChIKey: QDRLGCJQLOXVLY-UHFFFAOYSA-N