Basic information
- CAS
73-09-6- Standard SMILES
CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C- InChIKey
ZCKKHYXUQFTBIK-UHFFFAOYSA-N- Molecular formula
- C13H20N2O3S
- Average molar mass
- 284.38 g/mol
- Monoisotopic mass
- 284.11946368
Overview
Etozolin is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
Names & identifiers
- Preferred name
- Ethyl 2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
- IUPAC
- ethyl 2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
- English name
- Etozolin
- Molecular formula
- C13H20N2O3S
- Molecular weight
- 284.378
Names & synonyms
(+/-)-Etozolin; (+/-)-Etozoline;Go 787; NSC 310039; W 2900Aethyl 2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetateSCHEMBL310327Ethyl (3-methyl-4-oxo-5-piperidinothiazolidin-2-ylidene)acetateorb1986057DTXSID40874489CHEBI:135174ZCKKHYXUQFTBIK-UHFFFAOYSA-NAcetic acid,[3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]-, ethyl ester, [S-(Z)]-(9CI)DB-126353NS00006781ethyl-3-methyl-4-oxo-5-piperidino-2-thiazolidinylidenacetat
Show more names
EtozolineGO-687GO 687W-2900AElkapinEtozolin[3-Methyl-4-oxo-5-(1-piperidinyl)thiazolidin-2-ylidene]acetic acid ethyl[3-Methyl-4-oxo-5-(1-piperidinyl)thiazolidin-2-ylidene]acetic acid ethyl esterAcetic acid, 2-[3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]-, ethyl ester
(E)-ethyl 2-(3-methyl-4-oxo-5-(piperidin-1-yl)thiazolidin-2-ylidene)acetateEthyl [3-methyl-4-oxo-5-(piperidin-1-yl)-1,3-thiazolidin-2-ylidene]acetate
Database identifiers
- CAS
73-09-6- PubChem CID
- 6304
- DTXSID
DTXSID40874489- ChEBI
CHEBI:135174
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 391
Experimental & physicochemical properties
LogP2.3
Physicochemical properties
- Melting point
- 140 ° · 140°
- Boiling point
- 230.9 °C · 230.9°C (rough estimate)
- Density
- 1.2117 · 1.2117 (rough estimate)
- refractive index
- 1.636 · 1.6360 (estimate)
- pka
- 4.11 · 4.11±0.20(Predicted)
- FDA UNII
- 8 UW9V1Z · UEO8UW9V1Z
- ATC code
- 3 CX01 · C03CX01
- Toxicity
- 50 in · LD50 in male mice, rats (mg/kg): 1210, 1575 i.p.; in male, female mice, rats (mg/kg): 8670, 9360, 11040, 10250 orally (Herrmann)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in male mice, rats (mg/kg): 1210, 1575 i.p.; in male, female mice, rats (mg/kg): 8670, 9360, 11040, 10250 orally (Herrmann)
Chemistry & industry
Applications
UsesDiuretic.
Upstream & downstream products
Upstream raw materials
Suppliers3 total
韶关市启程生物科技有限公司18122215013 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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