ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C19H19BrN2O3S — CID 126375460

IUPACethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OCC)=C(C)N=C2SC=CN21
InChIInChI=1S/C19H19BrN2O3S/c1-4-9-25-15-7-6-13(20)11-14(15)17-16(18(23)24-5-2)12(3)21-19-22(17)8-10-26-19/h4,6-8,10-11,17H,1,5,9H2,2-3H3/t17-/m1/s1
InChIKeyUKMYJYBHGSZBBG-QGZVFWFLSA-N
MW435.34 g/mol
LogP4.78
Rot. Bonds6

About ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126375460) has the molecular formula C19H19BrN2O3S and a molecular weight of 435.34 g/mol. Its IUPAC name is ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126375460
Molecular FormulaC19H19BrN2O3S
Molecular Weight435.34 g/mol
Exact Mass434.03
IUPAC Nameethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OCC)=C(C)N=C2SC=CN21
InChIInChI=1S/C19H19BrN2O3S/c1-4-9-25-15-7-6-13(20)11-14(15)17-16(18(23)24-5-2)12(3)21-19-22(17)8-10-26-19/h4,6-8,10-11,17H,1,5,9H2,2-3H3/t17-/m1/s1
InChIKeyUKMYJYBHGSZBBG-QGZVFWFLSA-N
XLogP4.78
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381103
ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3434033
ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126383927
ethyl (5S)-5-(2-chloro-4,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126382977
ethyl (5R)-5-(4-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384127
ethyl 5-(3-bromo-4-prop-2-ynoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5156973
ethyl (5R)-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126380604
ethyl (5S)-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126379839
ethyl (5R)-5-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126393188
ethyl 5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102527518
ethyl 7-methyl-5-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3934460
ethyl 5-[4-(diethylamino)-2-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5215810

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126375460) is ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OCC)=C(C)N=C2SC=CN21.
What is the InChIKey of ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UKMYJYBHGSZBBG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19BrN2O3S/c1-4-9-25-15-7-6-13(20)11-14(15)17-16(18(23)24-5-2)12(3)21-19-22(17)8-10-26-19/h4,6-8,10-11,17H,1,5,9H2,2-3H3/t17-/m1/s1.
What are the key properties of ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 435.34 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126375460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).