2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone

C16H12F3N2O3S+ — CID 13284764

IUPAC2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone
SMILESCOc1ccc(-c2cc(C)[n+]3c(O)c(C(=O)C(F)(F)F)sc3n2)cc1
InChIInChI=1S/C16H11F3N2O3S/c1-8-7-11(9-3-5-10(24-2)6-4-9)20-15-21(8)14(23)12(25-15)13(22)16(17,18)19/h3-7H,1-2H3/p+1
InChIKeyJNJRUBRSLMEDFB-UHFFFAOYSA-O
MW369.34 g/mol
LogP3.32
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone

2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone (PubChem CID 13284764) has the molecular formula C16H12F3N2O3S+ and a molecular weight of 369.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone
PubChem CID13284764
Molecular FormulaC16H12F3N2O3S+
Molecular Weight369.34 g/mol
Exact Mass369.05
IUPAC Name2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone
SMILESCOc1ccc(-c2cc(C)[n+]3c(O)c(C(=O)C(F)(F)F)sc3n2)cc1
InChIInChI=1S/C16H11F3N2O3S/c1-8-7-11(9-3-5-10(24-2)6-4-9)20-15-21(8)14(23)12(25-15)13(22)16(17,18)19/h3-7H,1-2H3/p+1
InChIKeyJNJRUBRSLMEDFB-UHFFFAOYSA-O
XLogP3.32
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-methyl-2,7-diphenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium
CID 3070922
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone
CID 15572342
11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 1166638
2,2,2-trifluoro-1-[5-hydroxy-2-(4-methoxyphenyl)-3-phenyl-1,3-oxazol-3-ium-4-yl]ethanone
CID 10882993
2,2,2-trifluoro-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetohydrazide
CID 1497723
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
3-amino-4,6-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 984123
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
3-amino-6-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 15994595
2,2,2-trifluoro-1-[4-(7-methylisoquinolin-3-yl)phenyl]ethanone
CID 141395565
2,5-bis[5-(6-methoxynaphthalen-2-yl)thiophen-2-yl]thiophene
CID 102235498

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone (CID 13284764) is 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone is COc1ccc(-c2cc(C)[n+]3c(O)c(C(=O)C(F)(F)F)sc3n2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone?
The InChIKey is JNJRUBRSLMEDFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H11F3N2O3S/c1-8-7-11(9-3-5-10(24-2)6-4-9)20-15-21(8)14(23)12(25-15)13(22)16(17,18)19/h3-7H,1-2H3/p+1.
What are the key properties of 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone?
2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone has a molecular weight of 369.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-hydroxy-7-(4-methoxyphenyl)-5-methyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-2-yl]ethanone is sourced from PubChem (CID 13284764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).