2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H26N2O5S — CID 2143158

IUPAC2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(OC(C)=O)cc3)N2C1=O
InChIInChI=1S/C22H26N2O5S/c1-6-17-20(26)24-19(15-7-9-16(10-8-15)29-14(5)25)18(13(4)23-22(24)30-17)21(27)28-11-12(2)3/h7-10,12,17,19H,6,11H2,1-5H3/t17-,19+/m0/s1
InChIKeyIYNKROIZPBWORX-PKOBYXMFSA-N
MW430.53 g/mol
LogP3.85
Rot. Bonds6

About 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2143158) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2143158
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(OC(C)=O)cc3)N2C1=O
InChIInChI=1S/C22H26N2O5S/c1-6-17-20(26)24-19(15-7-9-16(10-8-15)29-14(5)25)18(13(4)23-22(24)30-17)21(27)28-11-12(2)3/h7-10,12,17,19H,6,11H2,1-5H3/t17-,19+/m0/s1
InChIKeyIYNKROIZPBWORX-PKOBYXMFSA-N
XLogP3.85
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3254640
benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325868
2-methylpropyl 6-(4-acetyloxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3768995
2-methoxyethyl (2R,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053420
2-methylpropyl 5-(4-ethylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310427
methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014667
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520
methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143241
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535
propan-2-yl (2S,5R)-2-ethyl-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056531
propan-2-yl (2S,5S)-2-ethyl-5-(4-iodophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 41079732

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2143158) is 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@@H](c3ccc(OC(C)=O)cc3)N2C1=O.
What is the InChIKey of 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IYNKROIZPBWORX-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-6-17-20(26)24-19(15-7-9-16(10-8-15)29-14(5)25)18(13(4)23-22(24)30-17)21(27)28-11-12(2)3/h7-10,12,17,19H,6,11H2,1-5H3/t17-,19+/m0/s1.
What are the key properties of 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2143158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).