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

C24H22Br2N2O4S — CID 11838852

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

ethyl (2E)-2-[(4,5-dibromofuran-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11838852) has the molecular formula C24H22Br2N2O4S and a molecular weight of 594.33 g/mol. Its IUPAC name is ethyl (2E)-2-[(4,5-dibromofuran-2-yl)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-[(4,5-dibromofuran-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11838852
• Molecular Formula: C24H22Br2N2O4S
• Molecular Weight: 594.33 g/mol
• Exact Mass: 591.97
• IUPAC Name: ethyl (2E)-2-[(4,5-dibromofuran-2-yl)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/c3cc(Br)c(Br)o3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H22Br2N2O4S/c1-5-31-23(30)19-13(4)27-24-28(20(19)15-8-6-14(7-9-15)12(2)3)22(29)18(33-24)11-16-10-17(25)21(26)32-16/h6-12,20H,5H2,1-4H3/b18-11+
• InChIKey: NKGUBYRDFYQDEI-WOJGMQOQSA-N
• XLogP: 5.04
• TPSA: 73.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.33
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4,5-dibromofuran-2-yl)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-[(4,5-dibromofuran-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11838852) is ethyl (2E)-2-[(4,5-dibromofuran-2-yl)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-[(4,5-dibromofuran-2-yl)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-[(4,5-dibromofuran-2-yl)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/c3cc(Br)c(Br)o3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is NKGUBYRDFYQDEI-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H22Br2N2O4S/c1-5-31-23(30)19-13(4)27-24-28(20(19)15-8-6-14(7-9-15)12(2)3)22(29)18(33-24)11-16-10-17(25)21(26)32-16/h6-12,20H,5H2,1-4H3/b18-11+.

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

ethyl (2E)-2-[(4,5-dibromofuran-2-yl)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 594.33 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4,5-dibromofuran-2-yl)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 11838852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).