benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26N2O4S — CID 26478956

IUPACbenzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](/C=C/c3ccccc3OC)N2C1=O
InChIInChI=1S/C26H26N2O4S/c1-4-22-24(29)28-20(15-14-19-12-8-9-13-21(19)31-3)23(17(2)27-26(28)33-22)25(30)32-16-18-10-6-5-7-11-18/h5-15,20,22H,4,16H2,1-3H3/b15-14+/t20-,22-/m0/s1
InChIKeyZZBIIWHXOSRHJY-CMXLANDRSA-N
MW462.57 g/mol
LogP4.82
Rot. Bonds7

About benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 26478956) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID26478956
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Namebenzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](/C=C/c3ccccc3OC)N2C1=O
InChIInChI=1S/C26H26N2O4S/c1-4-22-24(29)28-20(15-14-19-12-8-9-13-21(19)31-3)23(17(2)27-26(28)33-22)25(30)32-16-18-10-6-5-7-11-18/h5-15,20,22H,4,16H2,1-3H3/b15-14+/t20-,22-/m0/s1
InChIKeyZZBIIWHXOSRHJY-CMXLANDRSA-N
XLogP4.82
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 26478956) is benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](/C=C/c3ccccc3OC)N2C1=O.
What is the InChIKey of benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZZBIIWHXOSRHJY-CMXLANDRSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-4-22-24(29)28-20(15-14-19-12-8-9-13-21(19)31-3)23(17(2)27-26(28)33-22)25(30)32-16-18-10-6-5-7-11-18/h5-15,20,22H,4,16H2,1-3H3/b15-14+/t20-,22-/m0/s1.
What are the key properties of benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5S)-2-ethyl-5-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 26478956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).