methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-hydroxyethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
Basic information
- CAS
523992-07-6- Standard SMILES
COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=O- InChIKey
RJTQUSWIMYZNAD-UHFFFAOYSA-N- Molecular formula
- C15H13N3O4S
- Average molar mass
- 331.3 g/mol
- Monoisotopic mass
- 331.06267708
Names & identifiers
- Preferred name
- methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-hydroxyethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
- IUPAC
- methyl 2-[4-acetyl-2-(1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-5-yl]acetate
Names & synonyms
523992-07-6methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-hydroxyethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate(Z)-methyl 2-(1-(benzo[d]thiazol-2-yl)-4-(1-hydroxyethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate1H-Pyrazole-3-acetic acid, 1-(2-benzothiazolyl)-4,5-dihydro-4-(1-hydroxyethylidene)-5-oxo-, methyl esterMethyl [1-(1,3-benzothiazol-2-yl)-4-(1-hydroxyethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetateSMR000145500TimTec1_006297MLS000551575CHEMBL3145169OFLZLCRJSQJABV-JYRVWZFOSA-NDTXSID301120921HMS1551O05
Show more names
HMS2153O04HMS3320N15STK206697AKOS001738578AKOS003296029ST069179SR-01000091100SR-01000091100-1
Database identifiers
- CAS
523992-07-6- PubChem CID
- 707685
- DTXSID
DTXSID301120921- ChEMBL
CHEMBL3145169
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 577
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Compound notes
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