prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H26N2O5S — CID 3328036

IUPACprop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C22H26N2O5S/c1-6-11-29-21(26)18-13(4)23-22-24(20(25)17(7-2)30-22)19(18)14-9-10-15(28-8-3)16(12-14)27-5/h6,9-10,12,17,19H,1,7-8,11H2,2-5H3
InChIKeyWGTKKMVXJWPBBL-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.86
Rot. Bonds8

About prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3328036) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3328036
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameprop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C22H26N2O5S/c1-6-11-29-21(26)18-13(4)23-22-24(20(25)17(7-2)30-22)19(18)14-9-10-15(28-8-3)16(12-14)27-5/h6,9-10,12,17,19H,1,7-8,11H2,2-5H3
InChIKeyWGTKKMVXJWPBBL-UHFFFAOYSA-N
XLogP3.86
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2R,5R)-5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053444
prop-2-enyl (2R,5R)-5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053470
ethyl 5-(3,4-dimethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3095871
prop-2-enyl 5-(5-bromo-2-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3328038
prop-2-enyl 5-(4-butoxy-3-ethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3333570
2-methoxyethyl 2-ethyl-5-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325865
methyl (2R,5R)-2-ethyl-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2142545
2-methylpropyl 5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3310424
2-methylpropyl (2S,5R)-5-(4-ethoxy-3-methoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053332
prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3687063
methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3328036) is prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC(CC)C(=O)N2C1c1ccc(OCC)c(OC)c1.
What is the InChIKey of prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WGTKKMVXJWPBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-6-11-29-21(26)18-13(4)23-22-24(20(25)17(7-2)30-22)19(18)14-9-10-15(28-8-3)16(12-14)27-5/h6,9-10,12,17,19H,1,7-8,11H2,2-5H3.
What are the key properties of prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-ethoxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3328036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).