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

C26H25BrN2O6S — CID 1022094

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

ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1022094) has the molecular formula C26H25BrN2O6S and a molecular weight of 573.47 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1022094
• Molecular Formula: C26H25BrN2O6S
• Molecular Weight: 573.47 g/mol
• Exact Mass: 572.06
• IUPAC Name: ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-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/c3cc(Br)cc(OCC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H25BrN2O6S/c1-5-34-19-13-17(27)11-16(23(19)30)12-20-24(31)29-22(15-7-9-18(33-4)10-8-15)21(25(32)35-6-2)14(3)28-26(29)36-20/h7-13,22,30H,5-6H2,1-4H3/b20-12+/t22-/m0/s1
• InChIKey: CTXGXADZYAMSRC-PZDOZLBDSA-N
• XLogP: 3.67
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1022094) is ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-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/c3cc(Br)cc(OCC)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is CTXGXADZYAMSRC-PZDOZLBDSA-N. The full InChI is InChI=1S/C26H25BrN2O6S/c1-5-34-19-13-17(27)11-16(23(19)30)12-20-24(31)29-22(15-7-9-18(33-4)10-8-15)21(25(32)35-6-2)14(3)28-26(29)36-20/h7-13,22,30H,5-6H2,1-4H3/b20-12+/t22-/m0/s1.

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

ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1022094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).