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

C18H19BrN2O3S — CID 2056520

IUPACethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-4-13-16(22)21-15(11-6-8-12(19)9-7-11)14(17(23)24-5-2)10(3)20-18(21)25-13/h6-9,13,15H,4-5H2,1-3H3/t13-,15-/m1/s1
InChIKeyNBGYRQDMJVFLSU-UKRRQHHQSA-N
MW423.33 g/mol
LogP4.05
Rot. Bonds4

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

ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2056520) has the molecular formula C18H19BrN2O3S and a molecular weight of 423.33 g/mol. Its IUPAC name is ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2056520
Molecular FormulaC18H19BrN2O3S
Molecular Weight423.33 g/mol
Exact Mass422.03
IUPAC Nameethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C18H19BrN2O3S/c1-4-13-16(22)21-15(11-6-8-12(19)9-7-11)14(17(23)24-5-2)10(3)20-18(21)25-13/h6-9,13,15H,4-5H2,1-3H3/t13-,15-/m1/s1
InChIKeyNBGYRQDMJVFLSU-UKRRQHHQSA-N
XLogP4.05
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4984208
benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 34116299
ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3095871
ethyl (2R,5S)-2-ethyl-5-(3-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143184
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-methylpropyl 2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3254640
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
benzyl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325866
ethyl 2-ethyl-7-methyl-5-(3-methylthiophen-2-yl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4697887
methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014667
benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143241

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2056520) is ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NBGYRQDMJVFLSU-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H19BrN2O3S/c1-4-13-16(22)21-15(11-6-8-12(19)9-7-11)14(17(23)24-5-2)10(3)20-18(21)25-13/h6-9,13,15H,4-5H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 423.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2056520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).