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

C20H22N2O4S — CID 5389365

IUPACethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC
InChIInChI=1S/C20H22N2O4S/c1-5-26-19(24)17-12(2)21-20-22(18(23)13(3)27-20)15(17)11-10-14-8-6-7-9-16(14)25-4/h6-11,13,15H,5H2,1-4H3/b11-10+
InChIKeyIMIQHVYDLXKQEK-ZHACJKMWSA-N
MW386.47 g/mol
LogP3.25
Rot. Bonds5

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

ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5389365) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5389365
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC
InChIInChI=1S/C20H22N2O4S/c1-5-26-19(24)17-12(2)21-20-22(18(23)13(3)27-20)15(17)11-10-14-8-6-7-9-16(14)25-4/h6-11,13,15H,5H2,1-4H3/b11-10+
InChIKeyIMIQHVYDLXKQEK-ZHACJKMWSA-N
XLogP3.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5389365) is ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1/C=C/c1ccccc1OC.
What is the InChIKey of ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IMIQHVYDLXKQEK-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-5-26-19(24)17-12(2)21-20-22(18(23)13(3)27-20)15(17)11-10-14-8-6-7-9-16(14)25-4/h6-11,13,15H,5H2,1-4H3/b11-10+.
What are the key properties of ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-(2-methoxyphenyl)ethenyl]-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5389365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).