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

C35H30BrN3O3S2 — CID 126003088

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

ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003088) has the molecular formula C35H30BrN3O3S2 and a molecular weight of 684.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126003088
• Molecular Formula: C35H30BrN3O3S2
• Molecular Weight: 684.68 g/mol
• Exact Mass: 683.09
• IUPAC Name: ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C35H30BrN3O3S2/c1-5-42-34(41)30-31(23-9-7-6-8-10-23)37-35-39(32(30)24-11-17-28(43-4)18-12-24)33(40)29(44-35)20-25-19-21(2)38(22(25)3)27-15-13-26(36)14-16-27/h6-20,32H,5H2,1-4H3/b29-20-/t32-/m0/s1
• InChIKey: PIDORBRMIJBTAS-PLNPHXOGSA-N
• XLogP: 6.83
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.68
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003088) is ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is PIDORBRMIJBTAS-PLNPHXOGSA-N. The full InChI is InChI=1S/C35H30BrN3O3S2/c1-5-42-34(41)30-31(23-9-7-6-8-10-23)37-35-39(32(30)24-11-17-28(43-4)18-12-24)33(40)29(44-35)20-25-19-21(2)38(22(25)3)27-15-13-26(36)14-16-27/h6-20,32H,5H2,1-4H3/b29-20-/t32-/m0/s1.

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

ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 684.68 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).