Acetic acid, ((6-(aminosulfonyl)-2-benzothiazolyl)amino)oxo-, methyl ester

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Basic information

CAS: 104388-89-8
Standard SMILES: COC(=O)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: UITKVBJTTGJECN-UHFFFAOYSA-N
Molecular formula: C10H9N3O5S2
Average molar mass: 315.3 g/mol
Monoisotopic mass: 314.99836274

Names & identifiers

Preferred name: Acetic acid, ((6-(aminosulfonyl)-2-benzothiazolyl)amino)oxo-, methyl ester
IUPAC: methyl 2-oxo-2-[(6-sulfamoyl-1,3-benzothiazol-2-yl)amino]acetate

Names & synonyms

104388-89-8ACETIC ACID, ((6-(AMINOSULFONYL)-2-BENZOTHIAZOLYL)AMINO)OXO-, METHYL ESTER((6-(Aminosulfonyl)-2-benzothiazolyl)amino)oxoacetic acid methyl esterDTXSID80146450RefChem:316056DTXCID0068941methyl oxo[(6-sulfamoyl-1,3-benzothiazol-2-yl)amino]acetate

Database identifiers

CAS: 104388-89-8
PubChem CID: 59852
DTXSID: DTXSID80146450

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 165 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 504

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Compound notes

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