[2-[(5-Bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
Basic information
- CAS
438602-58-5- Standard SMILES
O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(Br)s1- InChIKey
MTTITHTVQCJRPW-UHFFFAOYSA-N- Molecular formula
- C12H8BrN3O5S
- Average molar mass
- 386.18 g/mol
- Monoisotopic mass
- 384.9368
Names & identifiers
- Preferred name
- [2-[(5-Bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
- IUPAC
- [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoate
Names & synonyms
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-nitrobenzoateOprea1_682331MLS002249205CHEMBL2135459DTXSID801320350HMS3093K05AKOS034638430438602-58-5SMR001316652SR-01000067699SR-01000067699-1Z86110304
Show more names
2-[(5-Bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl 3-nitrobenzoate
Database identifiers
- CAS
438602-58-5- PubChem CID
- 4843799
- DTXSID
DTXSID801320350- ChEMBL
CHEMBL2135459
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 447
Experimental & physicochemical properties
Solubility3.5 [ug/mL] (The mean of the results at pH 7.4)
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Related reactions
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Compound notes
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