4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C34H31BrN2O7S — CID 126037273

About 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126037273) has the molecular formula C34H31BrN2O7S and a molecular weight of 691.60 g/mol. Its IUPAC name is 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126037273
• Molecular Formula: C34H31BrN2O7S
• Molecular Weight: 691.60 g/mol
• Exact Mass: 690.10
• IUPAC Name: 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)c2=O)=N1
• InChI: InChI=1S/C34H31BrN2O7S/c1-4-8-25-29(33(41)43-5-2)30(24-18-23(35)15-16-27(24)42-3)37-31(38)28(45-34(37)36-25)17-22-9-6-7-10-26(22)44-19-20-11-13-21(14-12-20)32(39)40/h6-7,9-18,30H,4-5,8,19H2,1-3H3,(H,39,40)/b28-17+/t30-/m1/s1
• InChIKey: FRNVCIRWWBPPFI-ITNPZBTBSA-N
• XLogP: 5.63
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126037273) is 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccccc3OCc3ccc(C(=O)O)cc3)c2=O)=N1.

What is the InChIKey of 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is FRNVCIRWWBPPFI-ITNPZBTBSA-N. The full InChI is InChI=1S/C34H31BrN2O7S/c1-4-8-25-29(33(41)43-5-2)30(24-18-23(35)15-16-27(24)42-3)37-31(38)28(45-34(37)36-25)17-22-9-6-7-10-26(22)44-19-20-11-13-21(14-12-20)32(39)40/h6-7,9-18,30H,4-5,8,19H2,1-3H3,(H,39,40)/b28-17+/t30-/m1/s1.

What are the key properties of 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 691.60 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-[(5R)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126037273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).