7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C14H9F4N3OS — CID 47082242

IUPAC7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CNc2ccc(F)c(C(F)(F)F)c2)nc2sccn12
InChIInChI=1S/C14H9F4N3OS/c15-11-2-1-8(5-10(11)14(16,17)18)19-7-9-6-12(22)21-3-4-23-13(21)20-9/h1-6,19H,7H2
InChIKeyDBJROQBLXTXZOB-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.53
Rot. Bonds3

About 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47082242) has the molecular formula C14H9F4N3OS and a molecular weight of 343.31 g/mol. Its IUPAC name is 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47082242
Molecular FormulaC14H9F4N3OS
Molecular Weight343.31 g/mol
Exact Mass343.04
IUPAC Name7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cc(CNc2ccc(F)c(C(F)(F)F)c2)nc2sccn12
InChIInChI=1S/C14H9F4N3OS/c15-11-2-1-8(5-10(11)14(16,17)18)19-7-9-6-12(22)21-3-4-23-13(21)20-9/h1-6,19H,7H2
InChIKeyDBJROQBLXTXZOB-UHFFFAOYSA-N
XLogP3.53
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(3,5-dichloroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 78795438
7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46678180
7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47151104
7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46566858
7-[(4-fluoro-2-methylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458961
N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methyl-3-(trifluoromethyl)aniline
CID 115331578
7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47123630
methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286316
7-[(5-chloro-2-pyrazol-1-ylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47064214
7-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 71937973
7-[(2-benzylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47013557
7-[[2-aminoethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 62686087

Frequently Asked Questions

What is the IUPAC name of 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47082242) is 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CNc2ccc(F)c(C(F)(F)F)c2)nc2sccn12.
What is the InChIKey of 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DBJROQBLXTXZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3OS/c15-11-2-1-8(5-10(11)14(16,17)18)19-7-9-6-12(22)21-3-4-23-13(21)20-9/h1-6,19H,7H2.
What are the key properties of 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 343.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47082242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).