ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H21BrN2O5S2 — CID 2298497

About ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2298497) has the molecular formula C25H21BrN2O5S2 and a molecular weight of 573.49 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2298497
• Molecular Formula: C25H21BrN2O5S2
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.01
• IUPAC Name: ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C25H21BrN2O5S2/c1-4-31-24(30)21-13(2)27-25-28(22(21)14-5-7-16(34-3)8-6-14)23(29)20(35-25)10-15-9-18-19(11-17(15)26)33-12-32-18/h5-11,22H,4,12H2,1-3H3/b20-10-/t22-/m0/s1
• InChIKey: PNKHJOVOIYCLRE-OFHGOEMBSA-N
• XLogP: 4.01
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2298497) is ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PNKHJOVOIYCLRE-OFHGOEMBSA-N. The full InChI is InChI=1S/C25H21BrN2O5S2/c1-4-31-24(30)21-13(2)27-25-28(22(21)14-5-7-16(34-3)8-6-14)23(29)20(35-25)10-15-9-18-19(11-17(15)26)33-12-32-18/h5-11,22H,4,12H2,1-3H3/b20-10-/t22-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2298497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).