ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29Br2N3O5S — CID 126090464

About ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126090464) has the molecular formula C28H29Br2N3O5S and a molecular weight of 679.43 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126090464
• Molecular Formula: C28H29Br2N3O5S
• Molecular Weight: 679.43 g/mol
• Exact Mass: 677.02
• IUPAC Name: ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C28H29Br2N3O5S/c1-7-37-22-14-18(29)17(13-21(22)36-6)25-24(27(35)38-8-2)15(3)31-28-33(25)26(34)23(39-28)12-16-9-10-20(32(4)5)19(30)11-16/h9-14,25H,7-8H2,1-6H3/b23-12+/t25-/m0/s1
• InChIKey: PEPPJLYPDOOJEN-WLPTYJMBSA-N
• XLogP: 4.80
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.43
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126090464) is ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-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(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br.

What is the InChIKey of ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PEPPJLYPDOOJEN-WLPTYJMBSA-N. The full InChI is InChI=1S/C28H29Br2N3O5S/c1-7-37-22-14-18(29)17(13-21(22)36-6)25-24(27(35)38-8-2)15(3)31-28-33(25)26(34)23(39-28)12-16-9-10-20(32(4)5)19(30)11-16/h9-14,25H,7-8H2,1-6H3/b23-12+/t25-/m0/s1.

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

ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 679.43 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126090464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).