N-[3-(4,5,7-trifluorobenzothiazol-2-yl)-1-thioxopropyl]N-methylglycine ethyl ester

HCID 21463519

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)CN(C)C(=S)CCc1nc2c(F)c(F)cc(F)c2s1
InChIKey: RQMRNSWOGQDOHG-UHFFFAOYSA-N
Molecular formula: C15H15F3N2O2S2
Average molar mass: 376.4 g/mol

Names & identifiers

Preferred name: N-[3-(4,5,7-trifluorobenzothiazol-2-yl)-1-thioxopropyl]N-methylglycine ethyl ester
IUPAC: ethyl 2-[methyl-[3-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)propanethioyl]amino]acetate

Names & synonyms

SCHEMBL8858949RQMRNSWOGQDOHG-UHFFFAOYSA-NN-[3-(4,5,7-trifluorobenzothiazol-2-yl)-1-thioxopropyl]-N-methylglycine ethyl esterN-[3-(4,5,7-trifluorobenzothiazol-2-yl)-1-thioxopropyl]N-methylglycine ethyl ester

Database identifiers

PubChem CID: 21463519

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 103 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 472

Related reactions

4 records

New reaction record

HRID 314928As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1536932As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1940616As productuspto-grants-1997_12

HRID 1940617As reactantuspto-grants-1997_12

Compound notes

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