N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-methylglycine

HCID 21463526

Notes Reactions

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Basic information

Standard SMILES: CN(CC(=O)O)C(=O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: XOGMYASVWNUFQA-UHFFFAOYSA-N
Molecular formula: C13H11F3N2O3S
Average molar mass: 332.3 g/mol

Names & identifiers

Preferred name: N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-methylglycine
IUPAC: 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoyl]amino]acetic acid

Names & synonyms

CHEMBL296769SCHEMBL8858941XOGMYASVWNUFQA-UHFFFAOYSA-NBDBM50289623N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-methylglycine{Methyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-propionyl]-amino}-acetic acid

Database identifiers

PubChem CID: 21463526
ChEMBL: CHEMBL296769

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 98.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 443

Related reactions

2 records

New reaction record

HRID 667516As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1940612As productuspto-grants-1997_12

Compound notes

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