ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H24F3N3O4S — CID 98234501

IUPACethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@H]1c1ccccc1C
InChIInChI=1S/C23H24F3N3O4S/c1-3-33-21(31)18-19(16-7-5-4-6-14(16)2)29-15(12-17(30)28-8-10-32-11-9-28)13-34-22(29)27-20(18)23(24,25)26/h4-7,13,19H,3,8-12H2,1-2H3/t19-/m0/s1
InChIKeyQJHDRYDMIPCLSH-IBGZPJMESA-N
MW495.52 g/mol
LogP3.92
Rot. Bonds5

About ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98234501) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98234501
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Nameethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@H]1c1ccccc1C
InChIInChI=1S/C23H24F3N3O4S/c1-3-33-21(31)18-19(16-7-5-4-6-14(16)2)29-15(12-17(30)28-8-10-32-11-9-28)13-34-22(29)27-20(18)23(24,25)26/h4-7,13,19H,3,8-12H2,1-2H3/t19-/m0/s1
InChIKeyQJHDRYDMIPCLSH-IBGZPJMESA-N
XLogP3.92
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(2-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830617
ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831605
ethyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234134
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
tert-butyl (5R)-5-(2-fluorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234224
ethyl (5R)-5-(4-chlorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98233995
ethyl 5-(2-chlorophenyl)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827676
propan-2-yl (5S)-5-(2-fluorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234346
propan-2-yl (5R)-5-(2-fluorophenyl)-7-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234345
ethyl 5-(3-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831566
ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98425246
ethyl 5-(2-methoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828035

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98234501) is ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@H]1c1ccccc1C.
What is the InChIKey of ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QJHDRYDMIPCLSH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-3-33-21(31)18-19(16-7-5-4-6-14(16)2)29-15(12-17(30)28-8-10-32-11-9-28)13-34-22(29)27-20(18)23(24,25)26/h4-7,13,19H,3,8-12H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(2-methylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98234501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).