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

C26H25BrN2O4S — CID 50874298

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

ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 50874298) has the molecular formula C26H25BrN2O4S and a molecular weight of 541.47 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 50874298
• Molecular Formula: C26H25BrN2O4S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 540.07
• IUPAC Name: ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H25BrN2O4S/c1-5-33-25(32)22-15(4)28-26-29(23(22)18-9-7-17(8-10-18)14(2)3)24(31)21(34-26)13-16-6-11-20(30)19(27)12-16/h6-14,23,30H,5H2,1-4H3/b21-13+
• InChIKey: UJZCLYYQQQKZNO-FYJGNVAPSA-N
• XLogP: 4.39
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 50874298) is ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is UJZCLYYQQQKZNO-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H25BrN2O4S/c1-5-33-25(32)22-15(4)28-26-29(23(22)18-9-7-17(8-10-18)14(2)3)24(31)21(34-26)13-16-6-11-20(30)19(27)12-16/h6-14,23,30H,5H2,1-4H3/b21-13+.

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

ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50874298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).