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

C24H20Br2N2O5S — CID 98068559

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

ethyl (2E,5R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98068559) has the molecular formula C24H20Br2N2O5S and a molecular weight of 608.31 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3,5-dibromo-4-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,5R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98068559
• Molecular Formula: C24H20Br2N2O5S
• Molecular Weight: 608.31 g/mol
• Exact Mass: 605.95
• IUPAC Name: ethyl (2E,5R)-2-[(3,5-dibromo-4-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)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C24H20Br2N2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(32-3)8-6-14)22(30)18(34-24)11-13-9-16(25)21(29)17(26)10-13/h5-11,20,29H,4H2,1-3H3/b18-11+/t20-/m1/s1
• InChIKey: CWHNVISACNFCOE-BUDOKORBSA-N
• XLogP: 4.04
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.31
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3,5-dibromo-4-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,5R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98068559) is ethyl (2E,5R)-2-[(3,5-dibromo-4-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,5R)-2-[(3,5-dibromo-4-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,5R)-2-[(3,5-dibromo-4-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)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1.

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

The InChIKey is CWHNVISACNFCOE-BUDOKORBSA-N. The full InChI is InChI=1S/C24H20Br2N2O5S/c1-4-33-23(31)19-12(2)27-24-28(20(19)14-5-7-15(32-3)8-6-14)22(30)18(34-24)11-13-9-16(25)21(29)17(26)10-13/h5-11,20,29H,4H2,1-3H3/b18-11+/t20-/m1/s1.

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

ethyl (2E,5R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.31 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98068559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).