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

About 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

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 (PubChem CID 2053470) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	2053470
Molecular Formula	C21H24N2O5S
Molecular Weight	416.50 g/mol
Exact Mass	416.14
IUPAC Name	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
SMILES	C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1
InChI	InChI=1S/C21H24N2O5S/c1-6-10-28-20(25)17-12(3)22-21-23(19(24)13(4)29-21)18(17)14-8-9-15(27-7-2)16(11-14)26-5/h6,8-9,11,13,18H,1,7,10H2,2-5H3/t13-,18-/m1/s1
InChIKey	DEPUGKQLRNCGKM-FZKQIMNGSA-N
XLogP	3.47
TPSA	77.43 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is DEPUGKQLRNCGKM-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-6-10-28-20(25)17-12(3)22-21-23(19(24)13(4)29-21)18(17)14-8-9-15(27-7-2)16(11-14)26-5/h6,8-9,11,13,18H,1,7,10H2,2-5H3/t13-,18-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 416.50 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 2053470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).