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

C25H23BrN2O4S2 — CID 98135322

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

ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98135322) has the molecular formula C25H23BrN2O4S2 and a molecular weight of 559.51 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)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-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98135322
• Molecular Formula: C25H23BrN2O4S2
• Molecular Weight: 559.51 g/mol
• Exact Mass: 558.03
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)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\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C25H23BrN2O4S2/c1-5-32-24(30)21-14(2)27-25-28(22(21)16-7-9-17(33-4)10-8-16)23(29)20(34-25)13-15-6-11-19(31-3)18(26)12-15/h6-13,22H,5H2,1-4H3/b20-13-/t22-/m0/s1
• InChIKey: VQMHDAXSJRDXID-WLJFKGHSSA-N
• XLogP: 4.29
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)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-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98135322) is ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)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-[(3-bromo-4-methoxyphenyl)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-[(3-bromo-4-methoxyphenyl)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\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is VQMHDAXSJRDXID-WLJFKGHSSA-N. The full InChI is InChI=1S/C25H23BrN2O4S2/c1-5-32-24(30)21-14(2)27-25-28(22(21)16-7-9-17(33-4)10-8-16)23(29)20(34-25)13-15-6-11-19(31-3)18(26)12-15/h6-13,22H,5H2,1-4H3/b20-13-/t22-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98135322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).