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

C18H20N2O4S — CID 7014667

IUPACmethyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIInChI=1S/C18H20N2O4S/c1-5-13-16(21)20-15(11-6-8-12(23-3)9-7-11)14(17(22)24-4)10(2)19-18(20)25-13/h6-9,13,15H,5H2,1-4H3/t13-,15+/m0/s1
InChIKeyAHVRYPIGDKCUJM-DZGCQCFKSA-N
MW360.44 g/mol
LogP2.91
Rot. Bonds4

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

methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 7014667) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID7014667
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)N2C1=O
InChIInChI=1S/C18H20N2O4S/c1-5-13-16(21)20-15(11-6-8-12(23-3)9-7-11)14(17(22)24-4)10(2)19-18(20)25-13/h6-9,13,15H,5H2,1-4H3/t13-,15+/m0/s1
InChIKeyAHVRYPIGDKCUJM-DZGCQCFKSA-N
XLogP2.91
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535
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
methyl 5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4984208
methyl (2R,5S)-5-(2,5-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27304843
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,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1372627
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 (2R,5R)-5-(2-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053362
ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3095871
methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2142545
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 7014667) is methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)N2C1=O.
What is the InChIKey of methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AHVRYPIGDKCUJM-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-5-13-16(21)20-15(11-6-8-12(23-3)9-7-11)14(17(22)24-4)10(2)19-18(20)25-13/h6-9,13,15H,5H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 7014667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).