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

C27H22Br2N4O5S2 — CID 126280111

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126280111) has the molecular formula C27H22Br2N4O5S2 and a molecular weight of 706.44 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126280111
• Molecular Formula: C27H22Br2N4O5S2
• Molecular Weight: 706.44 g/mol
• Exact Mass: 703.94
• IUPAC Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C27H22Br2N4O5S2/c1-5-37-24(35)21-14(3)32-27-33(22(21)15-6-7-19(36-4)17(28)10-15)23(34)20(39-27)12-16-11-18(29)25(38-16)40-26-30-9-8-13(2)31-26/h6-12,22H,5H2,1-4H3/b20-12+/t22-/m0/s1
• InChIKey: AOFMZNPWNYXWIC-PZDOZLBDSA-N
• XLogP: 5.17
• TPSA: 108.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126280111) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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/c3cc(Br)c(Sc4nccc(C)n4)o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is AOFMZNPWNYXWIC-PZDOZLBDSA-N. The full InChI is InChI=1S/C27H22Br2N4O5S2/c1-5-37-24(35)21-14(3)32-27-33(22(21)15-6-7-19(36-4)17(28)10-15)23(34)20(39-27)12-16-11-18(29)25(38-16)40-26-30-9-8-13(2)31-26/h6-12,22H,5H2,1-4H3/b20-12+/t22-/m0/s1.

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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 706.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-bromo-5-(4-methylpyrimidin-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 126280111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).