Basic information
- CAS
670261-49-1- Standard SMILES
CCOC(=O)c1sc(=S)n(Cc2ccccc2)c1C- InChIKey
HDJWQALKIJESLW-UHFFFAOYSA-N- Molecular formula
- C14H15NO2S2
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.05442107
Names & identifiers
- Preferred name
- Ethyl 2,3-dihydro-4-methyl-3-(phenylmethyl)-2-thioxo-5-thiazolecarboxylate
- IUPAC
- ethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
- English name
- 3-Benzyl-4-methyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid ethyl ester
- Molecular formula
- C14H15NO2S2
- Molecular weight
- 293.4
Names & synonyms
670261-49-1Ethyl 2,3-dihydro-4-methyl-3-(phenylmethyl)-2-thioxo-5-thiazolecarboxylateRefChem:342192ethyl 3-benzyl-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylateMFCD036708633-Benzyl-4-methyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid ethyl esterethyl 3-benzyl-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylateethyl 3-benzyl-4-methyl-2-thioxo-2,3-dihydrothiazole-5-carboxylateethyl 3-benzyl-4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxylateMLS000332312CHEMBL1420125DTXSID201145120
Show more names
5-Thiazolecarboxylic acid, 2,3-dihydro-4-methyl-3-(phenylmethyl)-2-thioxo-, ethyl ester
HMS2779K08ALBB-032243SBB043151STL337080AKOS000273580LS-11904SMR000434947ST45374417
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 400
Experimental & physicochemical properties
Solubility3.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 87 °C · 87 °C(Solv: methanol (67-56-1))
- Boiling point
- 417.9 · 417.9±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- -3.34 · -3.34±0.60(Predicted)
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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