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

C18H19BrN2O4S — CID 3793269

IUPACmethyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1SC2=NC(C)=C(C(=O)OC)C(c3cc(Br)ccc3OC)N2C1=O
InChIInChI=1S/C18H19BrN2O4S/c1-5-13-16(22)21-15(11-8-10(19)6-7-12(11)24-3)14(17(23)25-4)9(2)20-18(21)26-13/h6-8,13,15H,5H2,1-4H3
InChIKeyGSDZNLHIGOLTGL-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.67
Rot. Bonds4

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

methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3793269) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3793269
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Namemethyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1SC2=NC(C)=C(C(=O)OC)C(c3cc(Br)ccc3OC)N2C1=O
InChIInChI=1S/C18H19BrN2O4S/c1-5-13-16(22)21-15(11-8-10(19)6-7-12(11)24-3)14(17(23)25-4)9(2)20-18(21)26-13/h6-8,13,15H,5H2,1-4H3
InChIKeyGSDZNLHIGOLTGL-UHFFFAOYSA-N
XLogP3.67
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3793269) is methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1SC2=NC(C)=C(C(=O)OC)C(c3cc(Br)ccc3OC)N2C1=O.
What is the InChIKey of methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GSDZNLHIGOLTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-5-13-16(22)21-15(11-8-10(19)6-7-12(11)24-3)14(17(23)25-4)9(2)20-18(21)26-13/h6-8,13,15H,5H2,1-4H3.
What are the key properties of methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3793269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).