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

C18H19BrN2O4S — CID 126383927

IUPACethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C18H19BrN2O4S/c1-5-25-17(22)15-10(2)20-18-21(6-7-26-18)16(15)11-8-12(19)14(24-4)9-13(11)23-3/h6-9,16H,5H2,1-4H3/t16-/m0/s1
InChIKeyWIKODUVEAJLYSK-INIZCTEOSA-N
MW439.33 g/mol
LogP4.23
Rot. Bonds5

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

ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126383927) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126383927
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Nameethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OC)cc1OC
InChIInChI=1S/C18H19BrN2O4S/c1-5-25-17(22)15-10(2)20-18-21(6-7-26-18)16(15)11-8-12(19)14(24-4)9-13(11)23-3/h6-9,16H,5H2,1-4H3/t16-/m0/s1
InChIKeyWIKODUVEAJLYSK-INIZCTEOSA-N
XLogP4.23
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(3,5-dibromo-2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3434033
ethyl (5S)-5-(2-chloro-4,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126382977
ethyl 5-[4-(diethylamino)-2-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5215810
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 (5R)-5-(4-methoxynaphthalen-1-yl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126384127
ethyl (5R)-5-(5-bromo-2-prop-2-enoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126375460
ethyl (5R)-5-(5-bromo-2-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381103
ethyl (5S)-5-(4-ethoxy-3-iodo-5-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126381810
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-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126385124

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126383927) is ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OC)cc1OC.
What is the InChIKey of ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WIKODUVEAJLYSK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-5-25-17(22)15-10(2)20-18-21(6-7-26-18)16(15)11-8-12(19)14(24-4)9-13(11)23-3/h6-9,16H,5H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-(5-bromo-2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126383927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).