3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

C18H14F4N4O3S — CID 118010321

IUPAC3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
SMILESCCNC(=O)c1c(C(N)=O)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C18H14F4N4O3S/c1-2-24-16(29)13-14(15(23)28)30-17-25-9(7-11(27)26(13)17)6-8-4-3-5-10(12(8)19)18(20,21)22/h3-5,7H,2,6H2,1H3,(H2,23,28)(H,24,29)
InChIKeyAVQJDPXWZQJFRE-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.35
Rot. Bonds5

About 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide

3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide (PubChem CID 118010321) has the molecular formula C18H14F4N4O3S and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide.

Molecular Properties

Compound Name3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
PubChem CID118010321
Molecular FormulaC18H14F4N4O3S
Molecular Weight442.39 g/mol
Exact Mass442.07
IUPAC Name3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
SMILESCCNC(=O)c1c(C(N)=O)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C18H14F4N4O3S/c1-2-24-16(29)13-14(15(23)28)30-17-25-9(7-11(27)26(13)17)6-8-4-3-5-10(12(8)19)18(20,21)22/h3-5,7H,2,6H2,1H3,(H2,23,28)(H,24,29)
InChIKeyAVQJDPXWZQJFRE-UHFFFAOYSA-N
XLogP2.35
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Ethyl-7-{[2-Fluoro-3-(Trifluoromethyl)phenyl]methyl}-2-Methyl-5-Oxo-5h-[1,3]thiazolo[3,2-A]pyrimidine-3-Carboxamide
CID 118009479
2-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4880188
7-[(3-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017732
N-ethyl-2-methyl-5-oxo-7-[[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017915
N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 122438369
7-[(3-cyanophenyl)methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017736
7-[(5-cyano-2-cyclopropylphenyl)methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
CID 118017917
N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
CID 118796846
2-[(4E)-1-ethyl-4-[(3-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanyl-N-(2-ethylhexyl)acetamide
CID 6513579
N-[(4-Fluorophenyl)methyl]-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893151
N-[(3-Fluorophenyl)methyl]-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-YL})amino]acetamide
CID 20893166
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)amino]-N-(2-phenylethyl)acetamide
CID 44782684

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
The IUPAC name of 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide (CID 118010321) is 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide.
What is the SMILES notation for 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
The canonical SMILES for 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide is CCNC(=O)c1c(C(N)=O)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12.
What is the InChIKey of 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
The InChIKey is AVQJDPXWZQJFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O3S/c1-2-24-16(29)13-14(15(23)28)30-17-25-9(7-11(27)26(13)17)6-8-4-3-5-10(12(8)19)18(20,21)22/h3-5,7H,2,6H2,1H3,(H2,23,28)(H,24,29).
What are the key properties of 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide?
3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide has a molecular weight of 442.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide is sourced from PubChem (CID 118010321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).