ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H33BrN2O10S — CID 126051767

About ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126051767) has the molecular formula C32H33BrN2O10S and a molecular weight of 717.59 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126051767
• Molecular Formula: C32H33BrN2O10S
• Molecular Weight: 717.59 g/mol
• Exact Mass: 716.10
• IUPAC Name: ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C32H33BrN2O10S/c1-7-41-23-15-20(10-11-22(23)44-16-26(37)40-6)28-27(31(39)43-9-3)17(4)34-32-35(28)30(38)25(46-32)14-19-12-21(33)29(45-18(5)36)24(13-19)42-8-2/h10-15,28H,7-9,16H2,1-6H3/b25-14+/t28-/m0/s1
• InChIKey: PIILXHSZIKVZFV-GVZDMDPYSA-N
• XLogP: 3.84
• TPSA: 140.95 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126051767) is ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PIILXHSZIKVZFV-GVZDMDPYSA-N. The full InChI is InChI=1S/C32H33BrN2O10S/c1-7-41-23-15-20(10-11-22(23)44-16-26(37)40-6)28-27(31(39)43-9-3)17(4)34-32-35(28)30(38)25(46-32)14-19-12-21(33)29(45-18(5)36)24(13-19)42-8-2/h10-15,28H,7-9,16H2,1-6H3/b25-14+/t28-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 717.59 g/mol, XLogP of 3.84, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126051767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).