2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid

C26H23BrN2O7S — CID 126041316

About 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126041316) has the molecular formula C26H23BrN2O7S and a molecular weight of 587.45 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126041316
• Molecular Formula: C26H23BrN2O7S
• Molecular Weight: 587.45 g/mol
• Exact Mass: 586.04
• IUPAC Name: 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C26H23BrN2O7S/c1-4-17-21(25(33)35-3)22(15-8-6-5-7-9-15)29-24(32)19(37-26(29)28-17)12-14-10-16(27)23(18(11-14)34-2)36-13-20(30)31/h5-12,22H,4,13H2,1-3H3,(H,30,31)/b19-12-/t22-/m0/s1
• InChIKey: ORVBSVGRYYLIMU-LPRAYXGFSA-N
• XLogP: 3.03
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126041316) is 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCC(=O)O)c(OC)c3)c2=O)=N1.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

The InChIKey is ORVBSVGRYYLIMU-LPRAYXGFSA-N. The full InChI is InChI=1S/C26H23BrN2O7S/c1-4-17-21(25(33)35-3)22(15-8-6-5-7-9-15)29-24(32)19(37-26(29)28-17)12-14-10-16(27)23(18(11-14)34-2)36-13-20(30)31/h5-12,22H,4,13H2,1-3H3,(H,30,31)/b19-12-/t22-/m0/s1.

What are the key properties of 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid?

2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 587.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126041316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).