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

C20H22N2O6S — CID 661837

IUPACethyl 5-(4-acetyloxy-3-methoxyphenyl)-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(OC(C)=O)c(OC)c1
InChIInChI=1S/C20H22N2O6S/c1-6-27-19(25)16-10(2)21-20-22(18(24)11(3)29-20)17(16)13-7-8-14(28-12(4)23)15(9-13)26-5/h7-9,11,17H,6H2,1-5H3
InChIKeyWOGUMTFKTTWWMP-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.83
Rot. Bonds5

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

ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 661837) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID661837
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 5-(4-acetyloxy-3-methoxyphenyl)-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(OC(C)=O)c(OC)c1
InChIInChI=1S/C20H22N2O6S/c1-6-27-19(25)16-10(2)21-20-22(18(24)11(3)29-20)17(16)13-7-8-14(28-12(4)23)15(9-13)26-5/h7-9,11,17H,6H2,1-5H3
InChIKeyWOGUMTFKTTWWMP-UHFFFAOYSA-N
XLogP2.83
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 661837) is ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-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(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WOGUMTFKTTWWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-6-27-19(25)16-10(2)21-20-22(18(24)11(3)29-20)17(16)13-7-8-14(28-12(4)23)15(9-13)26-5/h7-9,11,17H,6H2,1-5H3.
What are the key properties of ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 661837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).