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

C26H21Br2N3O5S — CID 126116132

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126116132) has the molecular formula C26H21Br2N3O5S and a molecular weight of 647.35 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126116132
• Molecular Formula: C26H21Br2N3O5S
• Molecular Weight: 647.35 g/mol
• Exact Mass: 644.96
• IUPAC Name: ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-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(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C26H21Br2N3O5S/c1-5-36-25(34)19-12(2)29-26-31(21(19)16-11-14(28)7-9-18(16)35-4)24(33)22(37-26)20-15-10-13(27)6-8-17(15)30(3)23(20)32/h6-11,21H,5H2,1-4H3/b22-20+/t21-/m1/s1
• InChIKey: LWJROFFMUXVVLK-JBCNATCCSA-N
• XLogP: 3.68
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.35
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126116132) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-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(C)c4ccc(Br)cc43)c(=O)n2[C@@H]1c1cc(Br)ccc1OC.

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

The InChIKey is LWJROFFMUXVVLK-JBCNATCCSA-N. The full InChI is InChI=1S/C26H21Br2N3O5S/c1-5-36-25(34)19-12(2)29-26-31(21(19)16-11-14(28)7-9-18(16)35-4)24(33)22(37-26)20-15-10-13(27)6-8-17(15)30(3)23(20)32/h6-11,21H,5H2,1-4H3/b22-20+/t21-/m1/s1.

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126116132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).