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

C28H22Br2N2O5S — CID 124597337

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

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597337) has the molecular formula C28H22Br2N2O5S and a molecular weight of 658.37 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124597337
• Molecular Formula: C28H22Br2N2O5S
• Molecular Weight: 658.37 g/mol
• Exact Mass: 655.96
• IUPAC Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-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(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C28H22Br2N2O5S/c1-4-36-27(34)24-15(2)31-28-32(25(24)17-7-11-22(35-3)20(30)13-17)26(33)23(38-28)14-19-10-12-21(37-19)16-5-8-18(29)9-6-16/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m1/s1
• InChIKey: YARJPMNKYSPZMA-AQIZGWBQSA-N
• XLogP: 5.59
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.37
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597337) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-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,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-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(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is YARJPMNKYSPZMA-AQIZGWBQSA-N. The full InChI is InChI=1S/C28H22Br2N2O5S/c1-4-36-27(34)24-15(2)31-28-32(25(24)17-7-11-22(35-3)20(30)13-17)26(33)23(38-28)14-19-10-12-21(37-19)16-5-8-18(29)9-6-16/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m1/s1.

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

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 658.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).