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

C28H20F3N3O3S — CID 126174589

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

(2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126174589) has the molecular formula C28H20F3N3O3S and a molecular weight of 535.55 g/mol. Its IUPAC name is (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126174589
• Molecular Formula: C28H20F3N3O3S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.12
• IUPAC Name: (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccccc3OC(F)F)c2=O)=N1
• InChI: InChI=1S/C28H20F3N3O3S/c1-16-23(25(35)33-20-8-3-2-4-9-20)24(17-11-13-19(29)14-12-17)34-26(36)22(38-28(34)32-16)15-18-7-5-6-10-21(18)37-27(30)31/h2-15,24,27H,1H3,(H,33,35)/b22-15+/t24-/m0/s1
• InChIKey: MLGGPBLWNIIWOC-NLZIUFDSSA-N
• XLogP: 4.61
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126174589) is (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccccc3OC(F)F)c2=O)=N1.

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

The InChIKey is MLGGPBLWNIIWOC-NLZIUFDSSA-N. The full InChI is InChI=1S/C28H20F3N3O3S/c1-16-23(25(35)33-20-8-3-2-4-9-20)24(17-11-13-19(29)14-12-17)34-26(36)22(38-28(34)32-16)15-18-7-5-6-10-21(18)37-27(30)31/h2-15,24,27H,1H3,(H,33,35)/b22-15+/t24-/m0/s1.

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

(2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126174589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).