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

C28H27BrN2O7S — CID 126040888

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

2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126040888) has the molecular formula C28H27BrN2O7S and a molecular weight of 615.50 g/mol. Its IUPAC name is 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126040888
• Molecular Formula: C28H27BrN2O7S
• Molecular Weight: 615.50 g/mol
• Exact Mass: 614.07
• IUPAC Name: 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1
• InChI: InChI=1S/C28H27BrN2O7S/c1-4-6-20-24(27(35)37-5-2)25(19-14-17(29)9-12-21(19)36-3)31-26(34)22(39-28(31)30-20)13-16-7-10-18(11-8-16)38-15-23(32)33/h7-14,25H,4-6,15H2,1-3H3,(H,32,33)/b22-13+/t25-/m0/s1
• InChIKey: HOIDIDYGMHGNLH-NQDYMZAQSA-N
• XLogP: 3.81
• 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	615.50
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 126040888) is 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3ccc(OCC(=O)O)cc3)c2=O)=N1.

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

The InChIKey is HOIDIDYGMHGNLH-NQDYMZAQSA-N. The full InChI is InChI=1S/C28H27BrN2O7S/c1-4-6-20-24(27(35)37-5-2)25(19-14-17(29)9-12-21(19)36-3)31-26(34)22(39-28(31)30-20)13-16-7-10-18(11-8-16)38-15-23(32)33/h7-14,25H,4-6,15H2,1-3H3,(H,32,33)/b22-13+/t25-/m0/s1.

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

2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 615.50 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(5S)-5-(5-bromo-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126040888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).