(2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H26F2N4O2S — CID 21229297

About (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21229297) has the molecular formula C33H26F2N4O2S and a molecular weight of 580.66 g/mol. Its IUPAC name is (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21229297
• Molecular Formula: C33H26F2N4O2S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.17
• IUPAC Name: (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c2=O)=N1
• InChI: InChI=1S/C33H26F2N4O2S/c1-19-17-23(21(3)38(19)27-15-13-25(35)14-16-27)18-28-32(41)39-30(22-9-11-24(34)12-10-22)29(20(2)36-33(39)42-28)31(40)37-26-7-5-4-6-8-26/h4-18,30H,1-3H3,(H,37,40)/b28-18+
• InChIKey: ZVNPNQAJAIEEJN-MTDXEUNCSA-N
• XLogP: 5.56
• TPSA: 68.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21229297) is (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(F)cc2)n2c(s/c(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)c2=O)=N1.

What is the InChIKey of (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is ZVNPNQAJAIEEJN-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H26F2N4O2S/c1-19-17-23(21(3)38(19)27-15-13-25(35)14-16-27)18-28-32(41)39-30(22-9-11-24(34)12-10-22)29(20(2)36-33(39)42-28)31(40)37-26-7-5-4-6-8-26/h4-18,30H,1-3H3,(H,37,40)/b28-18+.

What are the key properties of (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-(4-fluorophenyl)-2-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21229297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).