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

HCID 21463543

Notes Reactions

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Basic information

Standard SMILES: O=C(O)CN(C(=O)CCc1nc2c(F)c(F)cc(F)c2s1)c1ccccc1
InChIKey: ITQKUFCAMFKABI-UHFFFAOYSA-N
Molecular formula: C18H13F3N2O3S
Average molar mass: 394.4 g/mol

Names & identifiers

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

Names & synonyms

CHEMBL44743SCHEMBL8658174ITQKUFCAMFKABI-UHFFFAOYSA-NBDBM50289613N-[3-(4,5,7-trifluorobenzothiazol-2-yl)propionyl]-N-phenylglycine{Phenyl-[3-(4,5,7-trifluoro-benzothiazol-2-yl)-propionyl]-amino}-acetic acid

Database identifiers

PubChem CID: 21463543
ChEMBL: CHEMBL44743

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 98.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 550

Related reactions

2 records

New reaction record

HRID 677278As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1940614As productuspto-grants-1997_12

Compound notes

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