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

C26H26BrN3O5S — CID 2871148

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

ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871148) has the molecular formula C26H26BrN3O5S and a molecular weight of 572.48 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2871148
• Molecular Formula: C26H26BrN3O5S
• Molecular Weight: 572.48 g/mol
• Exact Mass: 571.08
• IUPAC Name: ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)cc(OC)c3O)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H26BrN3O5S/c1-6-35-25(33)21-14(2)28-26-30(22(21)15-7-9-18(10-8-15)29(3)4)24(32)20(36-26)12-16-11-17(27)13-19(34-5)23(16)31/h7-13,22,31H,6H2,1-5H3
• InChIKey: VDSVRZAHYCCOIG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871148) is ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)cc(OC)c3O)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is VDSVRZAHYCCOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O5S/c1-6-35-25(33)21-14(2)28-26-30(22(21)15-7-9-18(10-8-15)29(3)4)24(32)20(36-26)12-16-11-17(27)13-19(34-5)23(16)31/h7-13,22,31H,6H2,1-5H3.

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

ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).