ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H30BrFN2O6S — CID 126095571

About ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126095571) has the molecular formula C33H30BrFN2O6S and a molecular weight of 681.58 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126095571
• Molecular Formula: C33H30BrFN2O6S
• Molecular Weight: 681.58 g/mol
• Exact Mass: 680.10
• IUPAC Name: ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-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(OCc4ccccc4F)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C33H30BrFN2O6S/c1-5-41-23-13-11-20(12-14-23)30-29(32(39)42-6-2)19(3)36-33-37(30)31(38)28(44-33)16-22-15-26(40-4)27(17-24(22)34)43-18-21-9-7-8-10-25(21)35/h7-17,30H,5-6,18H2,1-4H3/b28-16+/t30-/m1/s1
• InChIKey: YSTNDNRROMBWEB-PLMBTIQCSA-N
• XLogP: 5.69
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126095571) is ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-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(OCc4ccccc4F)cc3Br)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YSTNDNRROMBWEB-PLMBTIQCSA-N. The full InChI is InChI=1S/C33H30BrFN2O6S/c1-5-41-23-13-11-20(12-14-23)30-29(32(39)42-6-2)19(3)36-33-37(30)31(38)28(44-33)16-22-15-26(40-4)27(17-24(22)34)43-18-21-9-7-8-10-25(21)35/h7-17,30H,5-6,18H2,1-4H3/b28-16+/t30-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 681.58 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126095571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).