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

C25H24N2O5S — CID 3325868

IUPACbenzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1SC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3ccc(OC(C)=O)cc3)N2C1=O
InChIInChI=1S/C25H24N2O5S/c1-4-20-23(29)27-22(18-10-12-19(13-11-18)32-16(3)28)21(15(2)26-25(27)33-20)24(30)31-14-17-8-6-5-7-9-17/h5-13,20,22H,4,14H2,1-3H3
InChIKeyBSAHWUAAJNIKDB-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.39
Rot. Bonds6

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

benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3325868) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3325868
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namebenzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1SC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3ccc(OC(C)=O)cc3)N2C1=O
InChIInChI=1S/C25H24N2O5S/c1-4-20-23(29)27-22(18-10-12-19(13-11-18)32-16(3)28)21(15(2)26-25(27)33-20)24(30)31-14-17-8-6-5-7-9-17/h5-13,20,22H,4,14H2,1-3H3
InChIKeyBSAHWUAAJNIKDB-UHFFFAOYSA-N
XLogP4.39
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R,5S)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143241
benzyl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3325866
benzyl (2R,5S)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 34116299
2-methylpropyl (2S,5R)-5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143158
2-methoxyethyl (2R,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053420
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520
methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014667
benzyl (2R,5S)-5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053350
propan-2-yl 2-ethyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3319524
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
methyl 5-(4-ethoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4164506
methyl (2R,5S)-2-ethyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1281535

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3325868) is benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1SC2=NC(C)=C(C(=O)OCc3ccccc3)C(c3ccc(OC(C)=O)cc3)N2C1=O.
What is the InChIKey of benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BSAHWUAAJNIKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-4-20-23(29)27-22(18-10-12-19(13-11-18)32-16(3)28)21(15(2)26-25(27)33-20)24(30)31-14-17-8-6-5-7-9-17/h5-13,20,22H,4,14H2,1-3H3.
What are the key properties of benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-acetyloxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3325868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).