Basic information
- CAS
301858-88-8- Standard SMILES
O=C(OCc1nc2ccccc2s1)c1ccco1- InChIKey
PJRURXNAXYYXBL-UHFFFAOYSA-N- Molecular formula
- C13H9NO3S
- Average molar mass
- 259.28 g/mol
- Monoisotopic mass
- 259.03031432
Names & identifiers
- Preferred name
- 1,3-Benzothiazol-2-ylmethyl furan-2-carboxylate
- IUPAC
- 1,3-benzothiazol-2-ylmethyl furan-2-carboxylate
Names & synonyms
1,3-benzothiazol-2-ylmethyl furan-2-carboxylate301858-88-8benzothiazol-2-ylmethyl furan-2-carboxylateCBKinase1_010068CBKinase1_022468MLS000707304IFLab1_000404CHEMBL1527326DTXSID201331656HMS1413C08HMS2715F16AKOS000522949
Show more names
1,3-benzothiazol-2-ylmethyl 2-furoateIDI1_008623SMR000288769ST021694AE-848/10304046(1,3-benzothiazol-2-yl)methyl furan-2-carboxylateBRD-K66711324-001-01-5Z19718747
Database identifiers
- CAS
301858-88-8- PubChem CID
- 699696
- DTXSID
DTXSID201331656- ChEMBL
CHEMBL1527326
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
Solubility35.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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