3-(4,5,7-Trifluorobenzothiazol-2-yl)propionic acid

HCID 21463529

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: GXJICDOZDDULIA-UHFFFAOYSA-N
Molecular formula: C10H6F3NO2S
Average molar mass: 261.22 g/mol

Names & identifiers

Preferred name: 3-(4,5,7-Trifluorobenzothiazol-2-yl)propionic acid
IUPAC: 3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanoic acid

Names & synonyms

3-(4,5,7-trifluorobenzothiazol-2-yl)propionic acidSCHEMBL8658335GXJICDOZDDULIA-UHFFFAOYSA-N

Database identifiers

PubChem CID: 21463529

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 307

Related reactions

9 records

New reaction record

HRID 701634As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 701850As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 956749As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1940609As productuspto-grants-1997_12

HRID 1940610As productuspto-grants-1997_12

HRID 1940611As reactantuspto-grants-1997_12

HRID 1940613As reactantuspto-grants-1997_12

HRID 1940615As reactantuspto-grants-1997_12

Compound notes

Loading…