ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H32BrFN2O6S — CID 126055335

About ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126055335) has the molecular formula C34H32BrFN2O6S and a molecular weight of 695.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126055335
• Molecular Formula: C34H32BrFN2O6S
• Molecular Weight: 695.61 g/mol
• Exact Mass: 694.11
• IUPAC Name: ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)ccc3OCc3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C34H32BrFN2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)21-11-13-27(44-19(2)3)28(16-21)41-5)32(39)29(45-34)17-23-15-24(35)12-14-26(23)43-18-22-9-7-8-10-25(22)36/h7-17,19,31H,6,18H2,1-5H3/b29-17-/t31-/m1/s1
• InChIKey: PJLBZAOREJINPD-QQMBNGEASA-N
• XLogP: 6.07
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.61
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126055335) is ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)ccc3OCc3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

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

The InChIKey is PJLBZAOREJINPD-QQMBNGEASA-N. The full InChI is InChI=1S/C34H32BrFN2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)21-11-13-27(44-19(2)3)28(16-21)41-5)32(39)29(45-34)17-23-15-24(35)12-14-26(23)43-18-22-9-7-8-10-25(22)36/h7-17,19,31H,6,18H2,1-5H3/b29-17-/t31-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 695.61 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126055335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).