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

C27H24BrN3O5S — CID 126197436

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

ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126197436) has the molecular formula C27H24BrN3O5S and a molecular weight of 582.48 g/mol. Its IUPAC name is ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126197436
• Molecular Formula: C27H24BrN3O5S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 581.06
• IUPAC Name: ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-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)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C27H24BrN3O5S/c1-5-30-18-12-11-15(28)13-17(18)21(24(30)32)23-25(33)31-22(16-9-7-8-10-19(16)35-4)20(26(34)36-6-2)14(3)29-27(31)37-23/h7-13,22H,5-6H2,1-4H3/b23-21+/t22-/m1/s1
• InChIKey: DIQRWSITUKSOBU-HOGKFDNTSA-N
• XLogP: 3.31
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126197436) is ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-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 (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-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)N(CC)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is DIQRWSITUKSOBU-HOGKFDNTSA-N. The full InChI is InChI=1S/C27H24BrN3O5S/c1-5-30-18-12-11-15(28)13-17(18)21(24(30)32)23-25(33)31-22(16-9-7-8-10-19(16)35-4)20(26(34)36-6-2)14(3)29-27(31)37-23/h7-13,22H,5-6H2,1-4H3/b23-21+/t22-/m1/s1.

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

ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126197436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).