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

C30H24BrN3O6S — CID 126029013

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

2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126029013) has the molecular formula C30H24BrN3O6S and a molecular weight of 634.51 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126029013
• Molecular Formula: C30H24BrN3O6S
• Molecular Weight: 634.51 g/mol
• Exact Mass: 633.06
• IUPAC Name: 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)c1
• InChI: InChI=1S/C30H24BrN3O6S/c1-17-26(28(37)33-20-8-4-3-5-9-20)27(19-7-6-10-21(15-19)39-2)34-29(38)24(41-30(34)32-17)14-18-11-12-23(22(31)13-18)40-16-25(35)36/h3-15,27H,16H2,1-2H3,(H,33,37)(H,35,36)/b24-14+/t27-/m0/s1
• InChIKey: NSHDKYBJVBPYTG-ASZHOJRSSA-N
• XLogP: 4.11
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 126029013) is 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-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)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)O)c(Br)c4)c(=O)n32)c1.

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

The InChIKey is NSHDKYBJVBPYTG-ASZHOJRSSA-N. The full InChI is InChI=1S/C30H24BrN3O6S/c1-17-26(28(37)33-20-8-4-3-5-9-20)27(19-7-6-10-21(15-19)39-2)34-29(38)24(41-30(34)32-17)14-18-11-12-23(22(31)13-18)40-16-25(35)36/h3-15,27H,16H2,1-2H3,(H,33,37)(H,35,36)/b24-14+/t27-/m0/s1.

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

2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 634.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126029013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).