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

C27H26N2O8S — CID 4997873

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

2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 4997873) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 4997873
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H26N2O8S/c1-5-36-26(33)23-15(2)28-27-29(24(23)17-8-11-19(34-3)20(13-17)35-4)25(32)21(38-27)12-16-6-9-18(10-7-16)37-14-22(30)31/h6-13,24H,5,14H2,1-4H3,(H,30,31)
• InChIKey: OAWZKGAXHDSTMB-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 4997873) is 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is OAWZKGAXHDSTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-5-36-26(33)23-15(2)28-27-29(24(23)17-8-11-19(34-3)20(13-17)35-4)25(32)21(38-27)12-16-6-9-18(10-7-16)37-14-22(30)31/h6-13,24H,5,14H2,1-4H3,(H,30,31).

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

2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 538.58 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4997873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).