4-Isothiazolecarboxylic acid, 5-amino-2,3-dihydro-3-oxo-, methyl ester
Basic information
- CAS
1086398-99-3- Standard SMILES
COC(=O)c1c(N)s[nH]c1=O- InChIKey
AQFNRTXDJFEYNG-UHFFFAOYSA-N- Molecular formula
- C5H6N2O3S
- Average molar mass
- 174.18 g/mol
- Monoisotopic mass
- 174.00991323
Names & identifiers
- Preferred name
- 4-Isothiazolecarboxylic acid, 5-amino-2,3-dihydro-3-oxo-, methyl ester
- IUPAC
- methyl 5-amino-3-oxo-1,2-thiazole-4-carboxylate
Names & synonyms
DTXSID2011546164-Isothiazolecarboxylic acid, 5-amino-2,3-dihydro-3-oxo-, methyl esterAKOS0063260781086398-99-3Methyl 5-amino-3-oxo-2,3-dihydro-1,2-thiazole-4-carboxylate
Database identifiers
- CAS
1086398-99-3- PubChem CID
- 53418072
- DTXSID
DTXSID201154616
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 248
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Compound notes
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