Basic information
- CAS
120164-75-2- Standard SMILES
Cc1c(O)c(C)c2sc(NC(=O)CC(=O)O)nc2c1C- InChIKey
KVAXLXRDOCDVRS-UHFFFAOYSA-N- Molecular formula
- C13H14N2O4S
- Average molar mass
- 294.33 g/mol
Names & identifiers
- Preferred name
- CID 14700277
- IUPAC
- 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoic acid
- English name
- Propanoic acid, 3-[(6-hydroxy-4,5,7-trimethyl-2-benzothiazolyl)amino]-3-oxo-
- Molecular formula
- C13H14N2O4S
- Molecular weight
- 294.33
Names & synonyms
120164-75-23-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoic acidPropanoic acid, 3-[(6-hydroxy-4,5,7-trimethyl-2-benzothiazolyl)amino]-3-oxo-Propanoic acid, 3-[(6-hydroxy-4,5,7-trimethyl-2-benzothiazolyl)amino]-3-oxo-
Database identifiers
- CAS
120164-75-2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Melting point
- 300 °C · >300 °C
- Density
- 1.488 · 1.488±0.06 g/cm3(Predicted)
- pka
- 1.67 · 1.67±0.32(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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