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

C24H18BrN3O4S — CID 2140307

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

ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2140307) has the molecular formula C24H18BrN3O4S and a molecular weight of 524.40 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-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)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2140307
• Molecular Formula: C24H18BrN3O4S
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.02
• IUPAC Name: ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-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]1c1ccccc1
• InChI: InChI=1S/C24H18BrN3O4S/c1-3-32-23(31)17-12(2)26-24-28(19(17)13-7-5-4-6-8-13)22(30)20(33-24)18-15-11-14(25)9-10-16(15)27-21(18)29/h4-11,19H,3H2,1-2H3,(H,27,29)/b20-18-/t19-/m1/s1
• InChIKey: IVWCYQGXLKSHQE-LAFOYAEKSA-N
• XLogP: 2.88
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-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)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2140307) is ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-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)-7-methyl-3-oxo-5-phenyl-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)-7-methyl-3-oxo-5-phenyl-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]1c1ccccc1.

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

The InChIKey is IVWCYQGXLKSHQE-LAFOYAEKSA-N. The full InChI is InChI=1S/C24H18BrN3O4S/c1-3-32-23(31)17-12(2)26-24-28(19(17)13-7-5-4-6-8-13)22(30)20(33-24)18-15-11-14(25)9-10-16(15)27-21(18)29/h4-11,19H,3H2,1-2H3,(H,27,29)/b20-18-/t19-/m1/s1.

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

ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 524.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2140307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).