ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26F2N4O4S — CID 98223653

About ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98223653) has the molecular formula C29H26F2N4O4S and a molecular weight of 564.61 g/mol. Its IUPAC name is ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98223653
• Molecular Formula: C29H26F2N4O4S
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.16
• IUPAC Name: ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)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/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C29H26F2N4O4S/c1-5-38-27(37)24-17(3)32-29-34(25(24)19-11-13-21(14-12-19)39-28(30)31)26(36)23(40-29)15-22-16(2)33-35(18(22)4)20-9-7-6-8-10-20/h6-15,25,28H,5H2,1-4H3/b23-15+/t25-/m0/s1
• InChIKey: SCRFGAAVCVIEDR-XXMKCSCWSA-N
• XLogP: 4.20
• TPSA: 87.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98223653) is ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)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/c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1.

What is the InChIKey of ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is SCRFGAAVCVIEDR-XXMKCSCWSA-N. The full InChI is InChI=1S/C29H26F2N4O4S/c1-5-38-27(37)24-17(3)32-29-34(25(24)19-11-13-21(14-12-19)39-28(30)31)26(36)23(40-29)15-22-16(2)33-35(18(22)4)20-9-7-6-8-10-20/h6-15,25,28H,5H2,1-4H3/b23-15+/t25-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 564.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98223653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).