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

C29H28BrN3O5S — CID 126150764

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

ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126150764) has the molecular formula C29H28BrN3O5S and a molecular weight of 610.53 g/mol. Its IUPAC name is ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-propyl-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-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126150764
• Molecular Formula: C29H28BrN3O5S
• Molecular Weight: 610.53 g/mol
• Exact Mass: 609.09
• IUPAC Name: ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c2=O)=N1
• InChI: InChI=1S/C29H28BrN3O5S/c1-5-9-20-23(28(36)38-7-3)24(16-10-8-11-18(14-16)37-4)33-27(35)25(39-29(33)31-20)22-19-15-17(30)12-13-21(19)32(6-2)26(22)34/h8,10-15,24H,5-7,9H2,1-4H3/b25-22+/t24-/m1/s1
• InChIKey: KJBAEZWTLDDFIC-ZZIWUOEGSA-N
• XLogP: 4.09
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.53
LogP ≤ 5	4.09
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-(3-methoxyphenyl)-3-oxo-7-propyl-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-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126150764) is ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-propyl-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-(3-methoxyphenyl)-3-oxo-7-propyl-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-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2)n2c(s/c(=C3/C(=O)N(CC)c4ccc(Br)cc43)c2=O)=N1.

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

The InChIKey is KJBAEZWTLDDFIC-ZZIWUOEGSA-N. The full InChI is InChI=1S/C29H28BrN3O5S/c1-5-9-20-23(28(36)38-7-3)24(16-10-8-11-18(14-16)37-4)33-27(35)25(39-29(33)31-20)22-19-15-17(30)12-13-21(19)32(6-2)26(22)34/h8,10-15,24H,5-7,9H2,1-4H3/b25-22+/t24-/m1/s1.

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

ethyl (2E,5R)-2-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.53 g/mol, XLogP of 4.09, 7 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-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126150764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).