ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H22BrN3O6S — CID 126122221

About ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126122221) has the molecular formula C26H22BrN3O6S and a molecular weight of 584.45 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126122221
• Molecular Formula: C26H22BrN3O6S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.04
• IUPAC Name: ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H22BrN3O6S/c1-5-36-25(33)19-12(2)28-26-30(21(19)16-11-14(34-3)7-9-18(16)35-4)24(32)22(37-26)20-15-10-13(27)6-8-17(15)29-23(20)31/h6-11,21H,5H2,1-4H3,(H,29,31)/b22-20-/t21-/m1/s1
• InChIKey: JQCWDJAGOLIAAI-SADKCHQCSA-N
• XLogP: 2.90
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126122221) is ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JQCWDJAGOLIAAI-SADKCHQCSA-N. The full InChI is InChI=1S/C26H22BrN3O6S/c1-5-36-25(33)19-12(2)28-26-30(21(19)16-11-14(34-3)7-9-18(16)35-4)24(32)22(37-26)20-15-10-13(27)6-8-17(15)29-23(20)31/h6-11,21H,5H2,1-4H3,(H,29,31)/b22-20-/t21-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 584.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126122221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).