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

C28H26BrN3O5S — CID 126127429

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126127429) has the molecular formula C28H26BrN3O5S and a molecular weight of 596.50 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126127429
• Molecular Formula: C28H26BrN3O5S
• Molecular Weight: 596.50 g/mol
• Exact Mass: 595.08
• IUPAC Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1
• InChI: InChI=1S/C28H26BrN3O5S/c1-5-7-19-22(27(35)37-6-2)23(17-13-15(29)9-11-20(17)36-4)32-26(34)24(38-28(32)31-19)21-16-12-14(3)8-10-18(16)30-25(21)33/h8-13,23H,5-7H2,1-4H3,(H,30,33)/b24-21+/t23-/m0/s1
• InChIKey: WDFWNQZZHZYPOR-BUANBSPESA-N
• XLogP: 3.98
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126127429) is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C3/C(=O)Nc4ccc(C)cc43)c2=O)=N1.

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

The InChIKey is WDFWNQZZHZYPOR-BUANBSPESA-N. The full InChI is InChI=1S/C28H26BrN3O5S/c1-5-7-19-22(27(35)37-6-2)23(17-13-15(29)9-11-20(17)36-4)32-26(34)24(38-28(32)31-19)21-16-12-14(3)8-10-18(16)30-25(21)33/h8-13,23H,5-7H2,1-4H3,(H,30,33)/b24-21+/t23-/m0/s1.

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126127429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).