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

C29H30N2O7S — CID 3936279

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

2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 3936279) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 3936279
• Molecular Formula: C29H30N2O7S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.18
• IUPAC Name: 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H30N2O7S/c1-17(2)20-8-10-21(11-9-20)26-25(28(35)37-13-12-36-4)18(3)30-29-31(26)27(34)23(39-29)15-19-6-5-7-22(14-19)38-16-24(32)33/h5-11,14-15,17,26H,12-13,16H2,1-4H3,(H,32,33)
• InChIKey: DGNZFNDPJAKFHL-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 3936279) is 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is COCCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCC(=O)O)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is DGNZFNDPJAKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-17(2)20-8-10-21(11-9-20)26-25(28(35)37-13-12-36-4)18(3)30-29-31(26)27(34)23(39-29)15-19-6-5-7-22(14-19)38-16-24(32)33/h5-11,14-15,17,26H,12-13,16H2,1-4H3,(H,32,33).

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

2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 550.63 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-(2-methoxyethoxycarbonyl)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3936279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).