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

C28H28N2O8S — CID 3507494

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

2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 3507494) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 3507494
• Molecular Formula: C28H28N2O8S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-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(OCC)c1
• InChI: InChI=1S/C28H28N2O8S/c1-5-36-21-14-18(9-12-20(21)35-4)25-24(27(34)37-6-2)16(3)29-28-30(25)26(33)22(39-28)13-17-7-10-19(11-8-17)38-15-23(31)32/h7-14,25H,5-6,15H2,1-4H3,(H,31,32)
• InChIKey: BMTURKGMUDTJQK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 3507494) is 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-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-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-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(OCC)c1.

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

The InChIKey is BMTURKGMUDTJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8S/c1-5-36-21-14-18(9-12-20(21)35-4)25-24(27(34)37-6-2)16(3)29-28-30(25)26(33)22(39-28)13-17-7-10-19(11-8-17)38-15-23(31)32/h7-14,25H,5-6,15H2,1-4H3,(H,31,32).

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

2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 552.61 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).