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

C27H28BrN3O5S — CID 124556927

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

ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124556927) has the molecular formula C27H28BrN3O5S and a molecular weight of 586.51 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124556927
• Molecular Formula: C27H28BrN3O5S
• Molecular Weight: 586.51 g/mol
• Exact Mass: 585.09
• IUPAC Name: ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C27H28BrN3O5S/c1-7-36-26(33)23-15(2)29-27-31(24(23)18-13-20(34-5)21(35-6)14-19(18)28)25(32)22(37-27)12-16-8-10-17(11-9-16)30(3)4/h8-14,24H,7H2,1-6H3/b22-12-/t24-/m1/s1
• InChIKey: PPKZFPXETZHBLZ-DKOMQPSQSA-N
• XLogP: 3.64
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.51
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124556927) is ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br.

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

The InChIKey is PPKZFPXETZHBLZ-DKOMQPSQSA-N. The full InChI is InChI=1S/C27H28BrN3O5S/c1-7-36-26(33)23-15(2)29-27-31(24(23)18-13-20(34-5)21(35-6)14-19(18)28)25(32)22(37-27)12-16-8-10-17(11-9-16)30(3)4/h8-14,24H,7H2,1-6H3/b22-12-/t24-/m1/s1.

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

ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 586.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124556927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).