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

C27H26N2O6S — CID 126040449

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

methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040449) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040449
• Molecular Formula: C27H26N2O6S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.15
• IUPAC Name: methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1
• InChI: InChI=1S/C27H26N2O6S/c1-4-20-23(26(32)33-3)24(18-11-7-6-8-12-18)29-25(31)21(36-27(29)28-20)15-17-10-9-13-19(14-17)35-16-22(30)34-5-2/h6-15,24H,4-5,16H2,1-3H3/b21-15+/t24-/m1/s1
• InChIKey: GINRKONMUHTILX-INJUALFYSA-N
• XLogP: 2.74
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040449) is methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c1.

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

The InChIKey is GINRKONMUHTILX-INJUALFYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-4-20-23(26(32)33-3)24(18-11-7-6-8-12-18)29-25(31)21(36-27(29)28-20)15-17-10-9-13-19(14-17)35-16-22(30)34-5-2/h6-15,24H,4-5,16H2,1-3H3/b21-15+/t24-/m1/s1.

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

methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).