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

C28H29BrN2O4S — CID 3524924

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

ethyl 2-[(5-bromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3524924) has the molecular formula C28H29BrN2O4S and a molecular weight of 569.52 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-ethoxyphenyl)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 2-[(5-bromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3524924
• Molecular Formula: C28H29BrN2O4S
• Molecular Weight: 569.52 g/mol
• Exact Mass: 568.10
• IUPAC Name: ethyl 2-[(5-bromo-2-ethoxyphenyl)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=c2sc(=Cc3cc(Br)ccc3OCC)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H29BrN2O4S/c1-6-34-22-13-12-21(29)14-20(22)15-23-26(32)31-25(19-10-8-18(9-11-19)16(3)4)24(27(33)35-7-2)17(5)30-28(31)36-23/h8-16,25H,6-7H2,1-5H3
• InChIKey: WMNXHHLEQYRQOY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-ethoxyphenyl)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 2-[(5-bromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3524924) is ethyl 2-[(5-bromo-2-ethoxyphenyl)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 2-[(5-bromo-2-ethoxyphenyl)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 2-[(5-bromo-2-ethoxyphenyl)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=c2sc(=Cc3cc(Br)ccc3OCC)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is WMNXHHLEQYRQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O4S/c1-6-34-22-13-12-21(29)14-20(22)15-23-26(32)31-25(19-10-8-18(9-11-19)16(3)4)24(27(33)35-7-2)17(5)30-28(31)36-23/h8-16,25H,6-7H2,1-5H3.

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

ethyl 2-[(5-bromo-2-ethoxyphenyl)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 569.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-bromo-2-ethoxyphenyl)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 3524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).