ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H26BrN3O5S — CID 129442407

About ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442407) has the molecular formula C28H26BrN3O5S and a molecular weight of 596.50 g/mol. Its IUPAC name is ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442407
• Molecular Formula: C28H26BrN3O5S
• Molecular Weight: 596.50 g/mol
• Exact Mass: 595.08
• IUPAC Name: ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C28H26BrN3O5S/c1-6-37-27(34)24-15(2)30-28-32(25(24)18-12-21(35-4)22(36-5)13-19(18)29)26(33)23(38-28)11-16-14-31(3)20-10-8-7-9-17(16)20/h7-14,25H,6H2,1-5H3/t25-/m1/s1
• InChIKey: GRZYTLKMZQTZGK-RUZDIDTESA-N
• XLogP: 4.07
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442407) is ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.

What is the InChIKey of ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GRZYTLKMZQTZGK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26BrN3O5S/c1-6-37-27(34)24-15(2)30-28-32(25(24)18-12-21(35-4)22(36-5)13-19(18)29)26(33)23(38-28)11-16-14-31(3)20-10-8-7-9-17(16)20/h7-14,25H,6H2,1-5H3/t25-/m1/s1.

What are the key properties of ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).