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

C27H28BrN3O3S — CID 22303839

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

methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22303839) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22303839
• Molecular Formula: C27H28BrN3O3S
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.10
• IUPAC Name: methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H28BrN3O3S/c1-15(2)18-8-10-19(11-9-18)24-23(26(33)34-6)16(3)29-27-31(24)25(32)22(35-27)14-17-7-12-21(30(4)5)20(28)13-17/h7-15,24H,1-6H3/b22-14+
• InChIKey: XDOUIMCIFZEDMR-HYARGMPZSA-N
• XLogP: 4.36
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22303839) is methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]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 methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)c(Br)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is XDOUIMCIFZEDMR-HYARGMPZSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-15(2)18-8-10-19(11-9-18)24-23(26(33)34-6)16(3)29-27-31(24)25(32)22(35-27)14-17-7-12-21(30(4)5)20(28)13-17/h7-15,24H,1-6H3/b22-14+.

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

methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]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 554.51 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[[3-bromo-4-(dimethylamino)phenyl]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 22303839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).