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

C25H20BrN3O5S — CID 126117380

About ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126117380) has the molecular formula C25H20BrN3O5S and a molecular weight of 554.42 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126117380
• Molecular Formula: C25H20BrN3O5S
• Molecular Weight: 554.42 g/mol
• Exact Mass: 553.03
• IUPAC Name: ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-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]1c1ccccc1OC
• InChI: InChI=1S/C25H20BrN3O5S/c1-4-34-24(32)18-12(2)27-25-29(20(18)14-7-5-6-8-17(14)33-3)23(31)21(35-25)19-15-11-13(26)9-10-16(15)28-22(19)30/h5-11,20H,4H2,1-3H3,(H,28,30)/b21-19-/t20-/m1/s1
• InChIKey: BKQXZFNPLBNQOC-GOBJLOIFSA-N
• XLogP: 2.89
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126117380) is ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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]1c1ccccc1OC.

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

The InChIKey is BKQXZFNPLBNQOC-GOBJLOIFSA-N. The full InChI is InChI=1S/C25H20BrN3O5S/c1-4-34-24(32)18-12(2)27-25-29(20(18)14-7-5-6-8-17(14)33-3)23(31)21(35-25)19-15-11-13(26)9-10-16(15)28-22(19)30/h5-11,20H,4H2,1-3H3,(H,28,30)/b21-19-/t20-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(2-methoxyphenyl)-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-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126117380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).