ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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

C36H34BrFN2O9S — CID 126044358

About ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 126044358) has the molecular formula C36H34BrFN2O9S and a molecular weight of 769.64 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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: 126044358
• Molecular Formula: C36H34BrFN2O9S
• Molecular Weight: 769.64 g/mol
• Exact Mass: 768.12
• IUPAC Name: ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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(OC)c(OCc4cccc(F)c4)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C36H34BrFN2O9S/c1-6-46-28-14-22(11-12-26(28)49-19-31(41)45-5)33-32(35(43)47-7-2)20(3)39-36-40(33)34(42)30(50-36)16-23-15-27(44-4)29(17-25(23)37)48-18-21-9-8-10-24(38)13-21/h8-17,33H,6-7,18-19H2,1-5H3/b30-16-/t33-/m0/s1
• InChIKey: OGPDGOGVGVNHAK-KDDCWKTLSA-N
• XLogP: 5.24
• TPSA: 123.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 126044358) is ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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(OC)c(OCc4cccc(F)c4)cc3Br)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 OGPDGOGVGVNHAK-KDDCWKTLSA-N. The full InChI is InChI=1S/C36H34BrFN2O9S/c1-6-46-28-14-22(11-12-26(28)49-19-31(41)45-5)33-32(35(43)47-7-2)20(3)39-36-40(33)34(42)30(50-36)16-23-15-27(44-4)29(17-25(23)37)48-18-21-9-8-10-24(38)13-21/h8-17,33H,6-7,18-19H2,1-5H3/b30-16-/t33-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 769.64 g/mol, XLogP of 5.24, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-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 126044358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).