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

C32H28N2O7S — CID 129443400

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

4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 129443400) has the molecular formula C32H28N2O7S and a molecular weight of 584.65 g/mol. Its IUPAC name is 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 129443400
• Molecular Formula: C32H28N2O7S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.16
• IUPAC Name: 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C32H28N2O7S/c1-4-40-31(38)27-19(2)33-32-34(28(27)23-10-6-8-12-25(23)39-3)29(35)26(42-32)17-22-9-5-7-11-24(22)41-18-20-13-15-21(16-14-20)30(36)37/h5-17,28H,4,18H2,1-3H3,(H,36,37)/t28-/m1/s1
• InChIKey: NHBGPQAQMZQNQV-MUUNZHRXSA-N
• XLogP: 4.08
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 129443400) is 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCc3ccc(C(=O)O)cc3)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is NHBGPQAQMZQNQV-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H28N2O7S/c1-4-40-31(38)27-19(2)33-32-34(28(27)23-10-6-8-12-25(23)39-3)29(35)26(42-32)17-22-9-5-7-11-24(22)41-18-20-13-15-21(16-14-20)30(36)37/h5-17,28H,4,18H2,1-3H3,(H,36,37)/t28-/m1/s1.

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

4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 584.65 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 129443400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).