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

C29H27BrN4O6S2 — CID 126148367

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

ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126148367) has the molecular formula C29H27BrN4O6S2 and a molecular weight of 671.60 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126148367
• Molecular Formula: C29H27BrN4O6S2
• Molecular Weight: 671.60 g/mol
• Exact Mass: 670.06
• IUPAC Name: ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C29H27BrN4O6S2/c1-7-39-27(36)24-16(4)33-29-34(25(24)18-12-20(37-5)21(38-6)13-19(18)30)26(35)22(41-29)11-17-8-9-23(40-17)42-28-31-14(2)10-15(3)32-28/h8-13,25H,7H2,1-6H3/b22-11+/t25-/m1/s1
• InChIKey: QLAYRXYPDWNDDO-WRQIZBEHSA-N
• XLogP: 4.73
• TPSA: 118.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126148367) is ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.

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

The InChIKey is QLAYRXYPDWNDDO-WRQIZBEHSA-N. The full InChI is InChI=1S/C29H27BrN4O6S2/c1-7-39-27(36)24-16(4)33-29-34(25(24)18-12-20(37-5)21(38-6)13-19(18)30)26(35)22(41-29)11-17-8-9-23(40-17)42-28-31-14(2)10-15(3)32-28/h8-13,25H,7H2,1-6H3/b22-11+/t25-/m1/s1.

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

ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 671.60 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126148367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).