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4-Thiazolidinone,3-(phenylmethyl)-2-thioxo-

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Name

4-Thiazolidinone,3-(phenylmethyl)-2-thioxo-

EINECS N/A
CAS No. 10574-69-3 Density 1.39 g/cm3
PSA 77.70000 LogP 1.98480
Solubility N/A Melting Point 89 °C
Formula C10H9NOS2 Boiling Point 353 °C at 760 mmHg
Molecular Weight 223.32 Flash Point 167.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 10574-69-3 (3-BENZYLRHODANINE) Hazard Symbols IrritantXi
Synonyms

Rhodanine,3-benzyl- (6CI,7CI,8CI);3-Benzyl-2-thioxo-4-thiazolidone;3-Benzylrhodanine;N-Benzylrhodanine;NSC 142477;

Article Data 14

4-Thiazolidinone,3-(phenylmethyl)-2-thioxo- Specification

The 4-Thiazolidinone,3-(phenylmethyl)-2-thioxo-, with the CAS registry number 10574-69-3, is also known as 3-Benzylrhodanine. This chemical's molecular formula is C10H9NOS2 and molecular weight is 223.31. What's more, its IUPAC name is 3-Benzyl-2-sulfanylidene-1,3-thiazolidin-4-one. Its classification codes are: Drug/Therapeutic Agent. Complied with the regulations of use and storage, it does not decompose. It should be sealed and stored in dark, cool and dry places.

Physical properties of 4-Thiazolidinone,3-(phenylmethyl)-2-thioxo- are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.71; (6)ACD/BCF (pH 7.4): 10.71; (7)ACD/KOC (pH 5.5): 189.94; (8)ACD/KOC (pH 7.4): 189.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 77.7Å2; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 62.35 cm3; (15)Molar Volume: 160 cm3; (16)Polarizability: 24.71×10-24 cm3; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 167.3 °C; (20)Enthalpy of Vaporization: 59.79 kJ/mol; (21)Boiling Point: 353 °C at 760 mmHg; (22)Vapour Pressure: 3.7E-05 mmHg at 25 °C.

Uses of 4-Thiazolidinone,3-(phenylmethyl)-2-thioxo-: it can be used to produce 3-Benzyl-5-benzylidene-2-thioxo-thiazolidin-4-one by heating. It will need reagent AcONa and solvent Acetic acid. The yield is about 59%.

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)Canonical SMILES: C1C(=O)N(C(=S)S1)CC2=CC=CC=C2
(2)InChI: InChI=1S/C10H9NOS2/c12-9-7-14-10(13)11(9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: ZFHVUMCTGGAWBM-UHFFFAOYSA-N 

The toxicity data is as follows: 


Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 300mg/kg (300mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
Link to PubMed
rat LDLo intraperitoneal 300mg/kg (300mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 558, 1969.
Link to PubMed

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