2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid

C26H21BrN2O8S — CID 126028863

About 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid

2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid (PubChem CID 126028863) has the molecular formula C26H21BrN2O8S and a molecular weight of 601.43 g/mol. Its IUPAC name is 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid
• PubChem CID: 126028863
• Molecular Formula: C26H21BrN2O8S
• Molecular Weight: 601.43 g/mol
• Exact Mass: 600.02
• IUPAC Name: 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H21BrN2O8S/c1-3-34-25(33)22-13(2)28-26-29(23(22)15-5-7-18-19(10-15)37-12-36-18)24(32)20(38-26)9-14-4-6-17(16(27)8-14)35-11-21(30)31/h4-10,23H,3,11-12H2,1-2H3,(H,30,31)/b20-9+/t23-/m0/s1
• InChIKey: LYANCPNMMMLMIZ-KRYRSDKMSA-N
• XLogP: 2.75
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.43
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid (CID 126028863) is 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is LYANCPNMMMLMIZ-KRYRSDKMSA-N. The full InChI is InChI=1S/C26H21BrN2O8S/c1-3-34-25(33)22-13(2)28-26-29(23(22)15-5-7-18-19(10-15)37-12-36-18)24(32)20(38-26)9-14-4-6-17(16(27)8-14)35-11-21(30)31/h4-10,23H,3,11-12H2,1-2H3,(H,30,31)/b20-9+/t23-/m0/s1.

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

2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid has a molecular weight of 601.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid is sourced from PubChem (CID 126028863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).