Basic information
- Standard SMILES
O=C(CCS(=O)(=O)CCOCCc1ccc([N+](=O)[O-])cc1)NCCc1ccc(O)c2[nH]c(=O)sc12- InChIKey
AYGZWGQESDSGDW-UHFFFAOYSA-N- Molecular formula
- C22H25N3O8S2
- Average molar mass
- 523.6 g/mol
- Monoisotopic mass
- 523.10830711
Names & identifiers
- Preferred name
- N-[2-[4-Hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl]ethyl]-3-[2-[2-[4-nitrophenyl]ethoxy]ethylsulphonyl]propanamide
- IUPAC
- N-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]-3-[2-[2-(4-nitrophenyl)ethoxy]ethylsulfonyl]propanamide
Names & synonyms
SCHEMBL8527907AYGZWGQESDSGDW-UHFFFAOYSA-NN-[2-[4-Hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl]ethyl]-3-[2-[2-[4-nitrophenyl]-ethoxy]ethylsulphonyl]propanamideN-[2-[4-Hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl]ethyl]-3-[2-[2-[4-nitrophenyl]ethoxy]ethylsulphonyl]propanamide
Database identifiers
- PubChem CID
- 19082113
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 201 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 837
Related reactions
3 records
Compound notes
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