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3-Thiazolidineaceticacid, 5-[1-methyl-2-(3-methyl-2-thiazolidinylidene)ethylidene]-4-oxo-2-thioxo- (25651-76-7)

Identification
Name:3-Thiazolidineaceticacid, 5-[1-methyl-2-(3-methyl-2-thiazolidinylidene)ethylidene]-4-oxo-2-thioxo-
Synonyms:3-Carboxymethyl-5-[(3-methyl-2-thiazolidinylidene)-1-methylethylidene]rhodanine;3-Carboxymethyl-5-[(3-methyl-2-thiazolidinylidene)isopropylidene]rhodanine;3-Carboxymethyl-5-[1'-(3-methylthiazolidin-2-ylidene)prop-2'-ylidene]-2-thiothiazolid-4-one;3-Carboxymethyl-5-[2-(3-methyl-2-thiazolidinylidene)-1-methylethylidene]rhodanine
CAS:25651-76-7
EINECS: 247-164-1
Molecular Formula: C12H14 N2 O3 S3
Molecular Weight: 330.4462
InChI: InChI=1/C12H14N2O3S3/c1-7(5-8-13(2)3-4-19-8)10-11(17)14(6-9(15)16)12(18)20-10/h5H,3-4,6H2,1-2H3,(H,15,16)/b8-5+,10-7-
Molecular Structure: (C12H14N2O3S3) 3-Carboxymethyl-5-[(3-methyl-2-thiazolidinylidene)-1-methylethylidene]rhodanine;3-Carboxymethyl-5-[(...
Properties
Flash Point: 238°C
Boiling Point: 469.9°Cat760mmHg
Density:1.54g/cm3
Refractive index:1.732
Specification:

The IUPAC name of 5-[1-Methyl-2-(3-methylthiazolidin-2-ylidene)ethylidene]-4-oxo-2-thioxothiazolidin-3-acetic acid is 2-[(5Z)-5-[(1E)-1-(3-methyl-1,3-thiazolidin-2-ylidene)propan-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid. With the CAS registry number 25651-76-7, it is also named as 3-Thiazolidineacetic acid, 5-(1-methyl-2-(3-methyl-2-thiazolidinylidene)ethylidene)-4-oxo-2-thioxo-. In addition, its molecular formula is C12H14N2O3S3 and its molecular weight is 330.45. 

The other characteristics of 5-[1-Methyl-2-(3-methylthiazolidin-2-ylidene)ethylidene]-4-oxo-2-thioxothiazolidin-3-acetic acid can be summarized as: (1)EINECS: 247-164-1; (2)ACD/LogP: 0.85; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.3; (5)ACD/LogD (pH 7.4): -2.55; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 5; (11)H bond donors: 1; (12)Freely Rotating Bonds: 3; (13)Polar Surface Area: 132.54 Å2; (14)Index of Refraction: 1.732; (15)Molar Refractivity: 85.33 cm3; (16)Molar Volume: 213.2 cm3; (17)Polarizability: 33.82×10-24cm3; (18)Surface Tension: 84.8 dyne/cm; (19)Density: 1.54 g/cm3; (20)Flash Point: 238 °C; (21)Enthalpy of Vaporization: 80.23 kJ/mol; (22)Boiling Point: 469.9 °C at 760 mmHg; (23)Vapour Pressure: 3.96E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)CN1C(=O)C(\SC1=S)=C(\C=C2\SCCN2C)C
(2)InChI:InChI=1/C12H14N2O3S3/c1-7(5-8-13(2)3-4-19-8)10-11(17)14(6-9(15)16)12(18)20-10/h5H,3-4,6H2,1-2H3,(H,15,16)/b8-5+,10-7-
(3)InChIKey:LNKNWPNGZMWPFA-HAMFBJRIBD
(4)Std. InChI:InChI=1S/C12H14N2O3S3/c1-7(5-8-13(2)3-4-19-8)10-11(17)14(6-9(15)16)12(18)20-10/h5H,3-4,6H2,1-2H3,(H,15,16)/b8-5+,10-7-
(5)Std. InChIKey:LNKNWPNGZMWPFA-HAMFBJRISA-N

Flash Point: 238°C
Safety Data
 

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