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

C31H23BrN2O8S — CID 126021387

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

2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid (PubChem CID 126021387) has the molecular formula C31H23BrN2O8S and a molecular weight of 663.50 g/mol. Its IUPAC name is 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid
• PubChem CID: 126021387
• Molecular Formula: C31H23BrN2O8S
• Molecular Weight: 663.50 g/mol
• Exact Mass: 662.04
• IUPAC Name: 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H23BrN2O8S/c1-2-39-30(38)26-27(18-6-4-3-5-7-18)33-31-34(28(26)19-9-11-22-23(14-19)42-16-41-22)29(37)24(43-31)13-17-8-10-21(20(32)12-17)40-15-25(35)36/h3-14,28H,2,15-16H2,1H3,(H,35,36)/b24-13+/t28-/m1/s1
• InChIKey: KDAXXFHNKGUQRF-KKCNHZNWSA-N
• XLogP: 3.89
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid (CID 126021387) is 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid is CCOC(=O)C1=C(c2ccccc2)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)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid?

The InChIKey is KDAXXFHNKGUQRF-KKCNHZNWSA-N. The full InChI is InChI=1S/C31H23BrN2O8S/c1-2-39-30(38)26-27(18-6-4-3-5-7-18)33-31-34(28(26)19-9-11-22-23(14-19)42-16-41-22)29(37)24(43-31)13-17-8-10-21(20(32)12-17)40-15-25(35)36/h3-14,28H,2,15-16H2,1H3,(H,35,36)/b24-13+/t28-/m1/s1.

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

2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid has a molecular weight of 663.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(5R)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-bromophenoxy]acetic acid is sourced from PubChem (CID 126021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).