7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H13F4N3O2S2 — CID 122438479

IUPAC7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C(O)c1nccs1
InChIInChI=1S/C19H13F4N3O2S2/c1-9-15(16(28)17-24-5-6-29-17)26-13(27)8-11(25-18(26)30-9)7-10-3-2-4-12(14(10)20)19(21,22)23/h2-6,8,16,28H,7H2,1H3
InChIKeyGVCPPNAEUHKQSR-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.35
Rot. Bonds4

About 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 122438479) has the molecular formula C19H13F4N3O2S2 and a molecular weight of 455.46 g/mol. Its IUPAC name is 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID122438479
Molecular FormulaC19H13F4N3O2S2
Molecular Weight455.46 g/mol
Exact Mass455.04
IUPAC Name7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C(O)c1nccs1
InChIInChI=1S/C19H13F4N3O2S2/c1-9-15(16(28)17-24-5-6-29-17)26-13(27)8-11(25-18(26)30-9)7-10-3-2-4-12(14(10)20)19(21,22)23/h2-6,8,16,28H,7H2,1H3
InChIKeyGVCPPNAEUHKQSR-UHFFFAOYSA-N
XLogP4.35
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 122438479) is 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n2c1C(O)c1nccs1.
What is the InChIKey of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GVCPPNAEUHKQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N3O2S2/c1-9-15(16(28)17-24-5-6-29-17)26-13(27)8-11(25-18(26)30-9)7-10-3-2-4-12(14(10)20)19(21,22)23/h2-6,8,16,28H,7H2,1H3.
What are the key properties of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 455.46 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[hydroxy(1,3-thiazol-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 122438479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).