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

C19H20N2O5S — CID 662015

IUPACethyl 5-(4-methoxycarbonylphenyl)-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)N2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H20N2O5S/c1-5-26-18(24)14-10(2)20-19-21(16(22)11(3)27-19)15(14)12-6-8-13(9-7-12)17(23)25-4/h6-9,11,15H,5H2,1-4H3
InChIKeyWODAYRVMCOXOFV-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.68
Rot. Bonds4

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

ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 662015) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID662015
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 5-(4-methoxycarbonylphenyl)-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)N2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H20N2O5S/c1-5-26-18(24)14-10(2)20-19-21(16(22)11(3)27-19)15(14)12-6-8-13(9-7-12)17(23)25-4/h6-9,11,15H,5H2,1-4H3
InChIKeyWODAYRVMCOXOFV-UHFFFAOYSA-N
XLogP2.68
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 662015) is ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxycarbonylphenyl)-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)N2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WODAYRVMCOXOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-5-26-18(24)14-10(2)20-19-21(16(22)11(3)27-19)15(14)12-6-8-13(9-7-12)17(23)25-4/h6-9,11,15H,5H2,1-4H3.
What are the key properties of ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxycarbonylphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 662015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).