Basic information
- CAS
391229-58-6- Standard SMILES
O=C(OCc1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1- InChIKey
JMYJZUIPWFBXPI-UHFFFAOYSA-N- Molecular formula
- C13H8N2O5S
- Average molar mass
- 304.28 g/mol
- Monoisotopic mass
- 304.01539253
Names & identifiers
- Preferred name
- Benzo[d]thiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
- IUPAC
- 1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate
Names & synonyms
391229-58-6benzo[d]thiazol-2-ylmethyl 5-nitrofuran-2-carboxylate1,3-benzothiazol-2-ylmethyl 5-nitrofuran-2-carboxylate(1,3-benzothiazol-2-yl)methyl 5-nitrofuran-2-carboxylateMLS000912274CHEMBL1498416DTXSID801319951HMS2915A18AKOS001127204CCG-105429SMR000619880SR-01000420017
Show more names
SR-01000420017-1Z19637764F0214-0063
Database identifiers
- CAS
391229-58-6- PubChem CID
- 847553
- DTXSID
DTXSID801319951- ChEMBL
CHEMBL1498416
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 416
Experimental & physicochemical properties
Solubility1.1 [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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