2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C36H28F3N3O4S — CID 3608016

About 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 3608016) has the molecular formula C36H28F3N3O4S and a molecular weight of 655.70 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 3608016
• Molecular Formula: C36H28F3N3O4S
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.18
• IUPAC Name: 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1COc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C36H28F3N3O4S/c1-22-31(33(43)41-27-13-7-4-8-14-27)32(24-10-5-3-6-11-24)42-34(44)30(47-35(42)40-22)19-23-16-17-29(45-2)25(18-23)21-46-28-15-9-12-26(20-28)36(37,38)39/h3-20,32H,21H2,1-2H3,(H,41,43)
• InChIKey: MXAHGZCVPLWNJG-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 3608016) is 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1COc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is MXAHGZCVPLWNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O4S/c1-22-31(33(43)41-27-13-7-4-8-14-27)32(24-10-5-3-6-11-24)42-34(44)30(47-35(42)40-22)19-23-16-17-29(45-2)25(18-23)21-46-28-15-9-12-26(20-28)36(37,38)39/h3-20,32H,21H2,1-2H3,(H,41,43).

What are the key properties of 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 655.70 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3608016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).