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

C17H18N2O2S — CID 126379839

IUPACethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-4-21-16(20)14-12(3)18-17-19(9-10-22-17)15(14)13-7-5-11(2)6-8-13/h5-10,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyHRQZCWVVEXCNCT-HNNXBMFYSA-N
MW314.41 g/mol
LogP3.76
Rot. Bonds3

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

ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126379839) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126379839
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Nameethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C17H18N2O2S/c1-4-21-16(20)14-12(3)18-17-19(9-10-22-17)15(14)13-7-5-11(2)6-8-13/h5-10,15H,4H2,1-3H3/t15-/m0/s1
InChIKeyHRQZCWVVEXCNCT-HNNXBMFYSA-N
XLogP3.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl (5S)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124549622
ethyl (5R)-5-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126375451
ethyl 7-methyl-5-(3-methyl-4-pyrrolidin-1-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3941721
ethyl 7-methyl-5-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4663651
ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5156973
ethyl (5S)-5-(2-chloro-4,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126382977
ethyl 5-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5184042
ethyl (5S)-5-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384998
ethyl 5-[3-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4275207
ethyl (5R)-5-(4-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384127

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126379839) is ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HRQZCWVVEXCNCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-21-16(20)14-12(3)18-17-19(9-10-22-17)15(14)13-7-5-11(2)6-8-13/h5-10,15H,4H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126379839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).