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

C27H24Br2N2O7S — CID 126030883

About 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126030883) has the molecular formula C27H24Br2N2O7S and a molecular weight of 680.37 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126030883
• Molecular Formula: C27H24Br2N2O7S
• Molecular Weight: 680.37 g/mol
• Exact Mass: 677.97
• IUPAC Name: 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n21
• InChI: InChI=1S/C27H24Br2N2O7S/c1-13(2)38-26(35)23-14(3)30-27-31(24(23)17-11-16(28)6-8-19(17)36-4)25(34)21(39-27)10-15-5-7-20(18(29)9-15)37-12-22(32)33/h5-11,13,24H,12H2,1-4H3,(H,32,33)/b21-10-/t24-/m1/s1
• InChIKey: PXWNTTHSNUOYPV-RQPWHTLTSA-N
• XLogP: 4.18
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.37
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 126030883) is 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)c(Br)c3)c(=O)n21.

What is the InChIKey of 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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 PXWNTTHSNUOYPV-RQPWHTLTSA-N. The full InChI is InChI=1S/C27H24Br2N2O7S/c1-13(2)38-26(35)23-14(3)30-27-31(24(23)17-11-16(28)6-8-19(17)36-4)25(34)21(39-27)10-15-5-7-20(18(29)9-15)37-12-22(32)33/h5-11,13,24H,12H2,1-4H3,(H,32,33)/b21-10-/t24-/m1/s1.

What are the key properties of 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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 680.37 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-[(5R)-5-(5-bromo-2-methoxyphenyl)-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 126030883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).