2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

C19H17F3N2O4S — CID 42826911

IUPAC2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)O)N2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O4S/c1-3-28-17(27)15-10(2)23-18-24(13(9-29-18)8-14(25)26)16(15)11-4-6-12(7-5-11)19(20,21)22/h4-7,9,16H,3,8H2,1-2H3,(H,25,26)
InChIKeyZVCYIGJEOPBOHP-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.32
Rot. Bonds5

About 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid

2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (PubChem CID 42826911) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
PubChem CID42826911
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
SMILESCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)O)N2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O4S/c1-3-28-17(27)15-10(2)23-18-24(13(9-29-18)8-14(25)26)16(15)11-4-6-12(7-5-11)19(20,21)22/h4-7,9,16H,3,8H2,1-2H3,(H,25,26)
InChIKeyZVCYIGJEOPBOHP-UHFFFAOYSA-N
XLogP4.32
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42826904
ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829293
ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204306
ethyl 7-methyl-5-(4-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829290
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285
ethyl (5S)-3,7-dimethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39819551
ethyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356756
ethyl (5S)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205866
ethyl (5R)-5-(2-fluorophenyl)-7-methyl-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205867
(5R)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N,N,7-trimethyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98422133
ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98308851
ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358156

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid (CID 42826911) is 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)O)N2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
The InChIKey is ZVCYIGJEOPBOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-3-28-17(27)15-10(2)23-18-24(13(9-29-18)8-14(25)26)16(15)11-4-6-12(7-5-11)19(20,21)22/h4-7,9,16H,3,8H2,1-2H3,(H,25,26).
What are the key properties of 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid?
2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid has a molecular weight of 426.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethoxycarbonyl-7-methyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 42826911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).