benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C20H15F3N2O2S — CID 122461098

IUPACbenzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2nc(-c3cc(F)c(F)c(F)c3)sc2C1
InChIInChI=1S/C20H15F3N2O2S/c21-14-8-13(9-15(22)18(14)23)19-24-16-6-7-25(10-17(16)28-19)20(26)27-11-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11H2
InChIKeyHRCGWLMDXCJHKS-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.92
Rot. Bonds3

About benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 122461098) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID122461098
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Namebenzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2nc(-c3cc(F)c(F)c(F)c3)sc2C1
InChIInChI=1S/C20H15F3N2O2S/c21-14-8-13(9-15(22)18(14)23)19-24-16-6-7-25(10-17(16)28-19)20(26)27-11-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11H2
InChIKeyHRCGWLMDXCJHKS-UHFFFAOYSA-N
XLogP4.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-sulfamoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 22406958
ethyl 2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68644063
2-(2-fluorophenoxy)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 95851662
benzyl 5-fluoro-4-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167735422
(3-fluorophenyl)-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 50770226
[2-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-phenylmethanone
CID 50770228
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
N-(5-chloro-2-methylphenyl)-2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 46297458

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 122461098) is benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CCc2nc(-c3cc(F)c(F)c(F)c3)sc2C1.
What is the InChIKey of benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is HRCGWLMDXCJHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-14-8-13(9-15(22)18(14)23)19-24-16-6-7-25(10-17(16)28-19)20(26)27-11-12-4-2-1-3-5-12/h1-5,8-9H,6-7,10-11H2.
What are the key properties of benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 404.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 122461098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).