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

C33H30N2O8S — CID 5056185

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

3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 5056185) has the molecular formula C33H30N2O8S and a molecular weight of 614.68 g/mol. Its IUPAC name is 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 5056185
• Molecular Formula: C33H30N2O8S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.17
• IUPAC Name: 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C33H30N2O8S/c1-5-42-32(39)28-19(2)34-33-35(29(28)22-10-12-24(40-3)13-11-22)30(36)27(44-33)17-20-9-14-25(26(16-20)41-4)43-18-21-7-6-8-23(15-21)31(37)38/h6-17,29H,5,18H2,1-4H3,(H,37,38)
• InChIKey: QQINXELBGIEVQM-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 5056185) is 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is QQINXELBGIEVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O8S/c1-5-42-32(39)28-19(2)34-33-35(29(28)22-10-12-24(40-3)13-11-22)30(36)27(44-33)17-20-9-14-25(26(16-20)41-4)43-18-21-7-6-8-23(15-21)31(37)38/h6-17,29H,5,18H2,1-4H3,(H,37,38).

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

3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 614.68 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 5056185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).