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

C24H21BrN2O5S — CID 22304919

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

ethyl (2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22304919) has the molecular formula C24H21BrN2O5S and a molecular weight of 529.41 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-bromo-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)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22304919
• Molecular Formula: C24H21BrN2O5S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.04
• IUPAC Name: ethyl (2E)-2-[(3-bromo-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/c3ccc(O)c(Br)c3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C24H21BrN2O5S/c1-4-32-23(30)20-13(2)26-24-27(21(20)15-6-8-16(31-3)9-7-15)22(29)19(33-24)12-14-5-10-18(28)17(25)11-14/h5-12,21,28H,4H2,1-3H3/b19-12+
• InChIKey: INXZEZMRPRMEJD-XDHOZWIPSA-N
• XLogP: 3.28
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(3-bromo-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)-2-[(3-bromo-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22304919) is ethyl (2E)-2-[(3-bromo-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)-2-[(3-bromo-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)-2-[(3-bromo-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/c3ccc(O)c(Br)c3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is INXZEZMRPRMEJD-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H21BrN2O5S/c1-4-32-23(30)20-13(2)26-24-27(21(20)15-6-8-16(31-3)9-7-15)22(29)19(33-24)12-14-5-10-18(28)17(25)11-14/h5-12,21,28H,4H2,1-3H3/b19-12+.

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

ethyl (2E)-2-[(3-bromo-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 529.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(3-bromo-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 22304919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).