[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C16H11F2N3O3S — CID 55994969

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cs2)cn1
InChIInChI=1S/C16H11F2N3O3S/c1-21-6-10(5-19-21)15-20-13(8-25-15)16(23)24-7-14(22)9-2-3-11(17)12(18)4-9/h2-6,8H,7H2,1H3
InChIKeyPCNMAOAPLOGHRP-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.86
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55994969) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55994969
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cs2)cn1
InChIInChI=1S/C16H11F2N3O3S/c1-21-6-10(5-19-21)15-20-13(8-25-15)16(23)24-7-14(22)9-2-3-11(17)12(18)4-9/h2-6,8H,7H2,1H3
InChIKeyPCNMAOAPLOGHRP-UHFFFAOYSA-N
XLogP2.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789234
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995746
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994837
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866842
[(1R)-1-(2,5-difluorophenyl)ethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 94646184
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995353
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55866968
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995099
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994834
[2-(3-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 8807138
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837874

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55994969) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cs2)cn1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is PCNMAOAPLOGHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c1-21-6-10(5-19-21)15-20-13(8-25-15)16(23)24-7-14(22)9-2-3-11(17)12(18)4-9/h2-6,8H,7H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55994969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).