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

C32H34N2O11S — CID 126043570

About ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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 126043570) has the molecular formula C32H34N2O11S and a molecular weight of 654.69 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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: 126043570
• Molecular Formula: C32H34N2O11S
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.19
• IUPAC Name: ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C32H34N2O11S/c1-8-42-22-15-20(10-11-21(22)44-16-26(36)41-7)28-27(31(38)43-9-2)17(3)33-32-34(28)30(37)25(46-32)14-19-12-23(39-5)29(45-18(4)35)24(13-19)40-6/h10-15,28H,8-9,16H2,1-7H3/b25-14+/t28-/m1/s1
• InChIKey: SNHAQIYOTFPCTR-KWXRMHBDSA-N
• XLogP: 2.69
• TPSA: 150.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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 126043570) is ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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(OC)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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 SNHAQIYOTFPCTR-KWXRMHBDSA-N. The full InChI is InChI=1S/C32H34N2O11S/c1-8-42-22-15-20(10-11-21(22)44-16-26(36)41-7)28-27(31(38)43-9-2)17(3)33-32-34(28)30(37)25(46-32)14-19-12-23(39-5)29(45-18(4)35)24(13-19)40-6/h10-15,28H,8-9,16H2,1-7H3/b25-14+/t28-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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 654.69 g/mol, XLogP of 2.69, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4-acetyloxy-3,5-dimethoxyphenyl)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 126043570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).