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

C32H27BrN2O7S — CID 124602953

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

4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 124602953) has the molecular formula C32H27BrN2O7S and a molecular weight of 663.55 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 124602953
• Molecular Formula: C32H27BrN2O7S
• Molecular Weight: 663.55 g/mol
• Exact Mass: 662.07
• IUPAC Name: 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C32H27BrN2O7S/c1-4-41-31(39)27-18(2)34-32-35(28(27)22-6-5-7-23(16-22)40-3)29(36)26(43-32)15-20-10-13-25(24(33)14-20)42-17-19-8-11-21(12-9-19)30(37)38/h5-16,28H,4,17H2,1-3H3,(H,37,38)/b26-15+/t28-/m0/s1
• InChIKey: IIGVAJJQZWDYQX-PIXWUVMMSA-N
• XLogP: 4.85
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 124602953) is 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is IIGVAJJQZWDYQX-PIXWUVMMSA-N. The full InChI is InChI=1S/C32H27BrN2O7S/c1-4-41-31(39)27-18(2)34-32-35(28(27)22-6-5-7-23(16-22)40-3)29(36)26(43-32)15-20-10-13-25(24(33)14-20)42-17-19-8-11-21(12-9-19)30(37)38/h5-16,28H,4,17H2,1-3H3,(H,37,38)/b26-15+/t28-/m0/s1.

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

4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 663.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 124602953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).