(2-(6-Methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid
Basic information
- CAS
84968-80-9- Standard SMILES
COc1ccc2nc(-n3[nH]c(C)c(CC(=O)O)c3=O)sc2c1- InChIKey
XRQGAEAENMRDLW-UHFFFAOYSA-N- Molecular formula
- C14H13N3O4S
- Average molar mass
- 319.34 g/mol
- Monoisotopic mass
- 319.06267708
Names & identifiers
- Preferred name
- (2-(6-Methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid
- IUPAC
- 2-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
- English name
- 1H-Pyrazole-4-acetic acid, 5-hydroxy-1-(6-methoxy-2-benzothiazolyl)-3- methyl-
- Molecular formula
- C14H13N3O4S
- Molecular weight
- 319.34
Names & synonyms
DTXSID301005301(2-(6-Methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetic acid[2-(6-Methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]acetic acidRefChem:1049642DTXCID8014321875-Hydroxy-1-(6-methoxy-2-benzothiazolyl)-3-methyl-1H-pyrazole-4-acetic acid84968-80-91H-Pyrazole-4-acetic acid, 5-hydroxy-1-(6-methoxy-2-benzothiazolyl)-3-methyl-1H-Pyrazole-4-acetic acid, 5-hydroxy-1-(6-methoxy-2-benzothiazolyl)-3- methyl-2-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
Database identifiers
- CAS
84968-80-9- PubChem CID
- 3069641
- DTXSID
DTXSID301005301
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Melting point
- 222 °C · 222 °C(Solvent: Ethanol)
- Boiling point
- 601.827 · 601.827±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.567 · 1.567±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.904 · 3.904±0.10(predicted)
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Compound notes
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