2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C26H22BrClN2O6S — CID 124545245

About 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 124545245) has the molecular formula C26H22BrClN2O6S and a molecular weight of 605.89 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 124545245
• Molecular Formula: C26H22BrClN2O6S
• Molecular Weight: 605.89 g/mol
• Exact Mass: 604.01
• IUPAC Name: 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C26H22BrClN2O6S/c1-13(2)36-25(34)22-14(3)29-26-30(23(22)16-5-7-17(28)8-6-16)24(33)20(37-26)11-15-4-9-19(18(27)10-15)35-12-21(31)32/h4-11,13,23H,12H2,1-3H3,(H,31,32)/b20-11+/t23-/m1/s1
• InChIKey: LSKLZTLVRGUBOV-HDWLGTTHSA-N
• XLogP: 4.07
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.89
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 124545245) is 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-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)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(OCC(=O)O)c(Br)c3)c2=O)=N1.

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

The InChIKey is LSKLZTLVRGUBOV-HDWLGTTHSA-N. The full InChI is InChI=1S/C26H22BrClN2O6S/c1-13(2)36-25(34)22-14(3)29-26-30(23(22)16-5-7-17(28)8-6-16)24(33)20(37-26)11-15-4-9-19(18(27)10-15)35-12-21(31)32/h4-11,13,23H,12H2,1-3H3,(H,31,32)/b20-11+/t23-/m1/s1.

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

2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 605.89 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(E)-[(5R)-5-(4-chlorophenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124545245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).