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

C37H34BrN3O9S — CID 126038641

About ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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 126038641) has the molecular formula C37H34BrN3O9S and a molecular weight of 776.66 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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: 126038641
• Molecular Formula: C37H34BrN3O9S
• Molecular Weight: 776.66 g/mol
• Exact Mass: 775.12
• IUPAC Name: ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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)cc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C37H34BrN3O9S/c1-6-47-28-15-24(12-13-27(28)49-20-31(42)46-5)33-32(36(44)48-7-2)21(3)40-37-41(33)35(43)30(51-37)16-25-14-26(38)17-29(45-4)34(25)50-19-23-10-8-22(18-39)9-11-23/h8-17,33H,6-7,19-20H2,1-5H3/b30-16+/t33-/m0/s1
• InChIKey: LQKGWLMMYHDKCV-GHLYMGRZSA-N
• XLogP: 4.97
• TPSA: 147.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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 126038641) is ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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)cc(OC)c3OCc3ccc(C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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 LQKGWLMMYHDKCV-GHLYMGRZSA-N. The full InChI is InChI=1S/C37H34BrN3O9S/c1-6-47-28-15-24(12-13-27(28)49-20-31(42)46-5)33-32(36(44)48-7-2)21(3)40-37-41(33)35(43)30(51-37)16-25-14-26(38)17-29(45-4)34(25)50-19-23-10-8-22(18-39)9-11-23/h8-17,33H,6-7,19-20H2,1-5H3/b30-16+/t33-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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 776.66 g/mol, XLogP of 4.97, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]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 126038641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).