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

C23H22N2O3S — CID 2142896

IUPACethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-28-22(27)18-19(16-8-6-5-7-9-16)24-23-25(21(26)15(3)29-23)20(18)17-12-10-14(2)11-13-17/h5-13,15,20H,4H2,1-3H3/t15-,20+/m1/s1
InChIKeyBRSWCEBOBHLGRO-QRWLVFNGSA-N
MW406.51 g/mol
LogP4.34
Rot. Bonds4

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

ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2142896) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2142896
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Nameethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C23H22N2O3S/c1-4-28-22(27)18-19(16-8-6-5-7-9-16)24-23-25(21(26)15(3)29-23)20(18)17-12-10-14(2)11-13-17/h5-13,15,20H,4H2,1-3H3/t15-,20+/m1/s1
InChIKeyBRSWCEBOBHLGRO-QRWLVFNGSA-N
XLogP4.34
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,5S)-5-(2-chlorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7188178
ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51857790
benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053350
ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98308981
ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202279
ethyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202278
ethyl (5R)-5-(4-methylphenyl)-3-[2-(2-methylpropylamino)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98202334
ethyl (2R,5R)-2,7-dimethyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6975557
2-methylpropyl 5-(4-ethylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310427
2-[6-ethoxycarbonyl-5-(4-fluorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42826904
propan-2-yl 2,7-dimethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3308318
ethyl (6R)-6-methyl-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000486

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2142896) is ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BRSWCEBOBHLGRO-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-4-28-22(27)18-19(16-8-6-5-7-9-16)24-23-25(21(26)15(3)29-23)20(18)17-12-10-14(2)11-13-17/h5-13,15,20H,4H2,1-3H3/t15-,20+/m1/s1.
What are the key properties of ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-2-methyl-5-(4-methylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2142896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).