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

C29H27N3O5S — CID 126043755

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

methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043755) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]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-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043755
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21
• InChI: InChI=1S/C29H27N3O5S/c1-4-21-25(28(35)36-3)26(18-11-7-6-8-12-18)32-27(34)23(38-29(32)30-21)15-19-16-31(17-24(33)37-5-2)22-14-10-9-13-20(19)22/h6-16,26H,4-5,17H2,1-3H3/b23-15+/t26-/m1/s1
• InChIKey: MZZIJAHPVQFYMA-RJFKIUDMSA-N
• XLogP: 3.32
• TPSA: 91.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]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-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043755) is methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]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-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]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-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)Cn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc21.

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

The InChIKey is MZZIJAHPVQFYMA-RJFKIUDMSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-4-21-25(28(35)36-3)26(18-11-7-6-8-12-18)32-27(34)23(38-29(32)30-21)15-19-16-31(17-24(33)37-5-2)22-14-10-9-13-20(19)22/h6-16,26H,4-5,17H2,1-3H3/b23-15+/t26-/m1/s1.

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

methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).