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

C30H22BrN3O5S — CID 126127294

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

ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126127294) has the molecular formula C30H22BrN3O5S and a molecular weight of 616.49 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126127294
• Molecular Formula: C30H22BrN3O5S
• Molecular Weight: 616.49 g/mol
• Exact Mass: 615.05
• IUPAC Name: ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C30H22BrN3O5S/c1-3-39-29(37)23-24(16-8-5-4-6-9-16)33-30-34(25(23)17-10-7-11-19(14-17)38-2)28(36)26(40-30)22-20-15-18(31)12-13-21(20)32-27(22)35/h4-15,25H,3H2,1-2H3,(H,32,35)/b26-22-/t25-/m0/s1
• InChIKey: XNTPQCWUKYMHQM-DWCUFGPVSA-N
• XLogP: 4.03
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126127294) is ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C3\C(=O)Nc4ccc(Br)cc43)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is XNTPQCWUKYMHQM-DWCUFGPVSA-N. The full InChI is InChI=1S/C30H22BrN3O5S/c1-3-39-29(37)23-24(16-8-5-4-6-9-16)33-30-34(25(23)17-10-7-11-19(14-17)38-2)28(36)26(40-30)22-20-15-18(31)12-13-21(20)32-27(22)35/h4-15,25H,3H2,1-2H3,(H,32,35)/b26-22-/t25-/m0/s1.

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

ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126127294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).