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

C25H21BrN2O6S — CID 126029894

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

2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126029894) has the molecular formula C25H21BrN2O6S and a molecular weight of 557.42 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126029894
• Molecular Formula: C25H21BrN2O6S
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.03
• IUPAC Name: 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C25H21BrN2O6S/c1-3-33-24(32)21-14(2)27-25-28(22(21)16-7-5-4-6-8-16)23(31)19(35-25)12-15-9-10-18(17(26)11-15)34-13-20(29)30/h4-12,22H,3,13H2,1-2H3,(H,29,30)/b19-12+/t22-/m1/s1
• InChIKey: JDEDUKUPTVMZSK-GSERBOKHSA-N
• XLogP: 3.02
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 126029894) is 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is JDEDUKUPTVMZSK-GSERBOKHSA-N. The full InChI is InChI=1S/C25H21BrN2O6S/c1-3-33-24(32)21-14(2)27-25-28(22(21)16-7-5-4-6-8-16)23(31)19(35-25)12-15-9-10-18(17(26)11-15)34-13-20(29)30/h4-12,22H,3,13H2,1-2H3,(H,29,30)/b19-12+/t22-/m1/s1.

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

2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 557.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126029894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).