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

C31H25BrN2O7S — CID 126028489

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

2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126028489) has the molecular formula C31H25BrN2O7S and a molecular weight of 649.52 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126028489
• Molecular Formula: C31H25BrN2O7S
• Molecular Weight: 649.52 g/mol
• Exact Mass: 648.06
• IUPAC Name: 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C31H25BrN2O7S/c1-3-40-30(38)26-27(19-7-5-4-6-8-19)33-31-34(28(26)20-10-12-21(39-2)13-11-20)29(37)24(42-31)16-18-9-14-23(22(32)15-18)41-17-25(35)36/h4-16,28H,3,17H2,1-2H3,(H,35,36)/b24-16+/t28-/m0/s1
• InChIKey: FJFVTSFVJQGMRE-HCSHXEOKSA-N
• XLogP: 4.17
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 126028489) is 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is FJFVTSFVJQGMRE-HCSHXEOKSA-N. The full InChI is InChI=1S/C31H25BrN2O7S/c1-3-40-30(38)26-27(19-7-5-4-6-8-19)33-31-34(28(26)20-10-12-21(39-2)13-11-20)29(37)24(42-31)16-18-9-14-23(22(32)15-18)41-17-25(35)36/h4-16,28H,3,17H2,1-2H3,(H,35,36)/b24-16+/t28-/m0/s1.

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

2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 649.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126028489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).