ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26F3N3O4S — CID 129445189

About ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445189) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129445189
• Molecular Formula: C30H26F3N3O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.16
• IUPAC Name: ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H26F3N3O4S/c1-5-39-28(38)25-17(2)34-29-36(26(25)18-9-11-21(12-10-18)35(3)4)27(37)24(41-29)16-22-13-14-23(40-22)19-7-6-8-20(15-19)30(31,32)33/h6-16,26H,5H2,1-4H3/t26-/m1/s1
• InChIKey: YTSHDTOHWCWDNK-AREMUKBSSA-N
• XLogP: 5.14
• TPSA: 77.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445189) is ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YTSHDTOHWCWDNK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H26F3N3O4S/c1-5-39-28(38)25-17(2)34-29-36(26(25)18-9-11-21(12-10-18)35(3)4)27(37)24(41-29)16-22-13-14-23(40-22)19-7-6-8-20(15-19)30(31,32)33/h6-16,26H,5H2,1-4H3/t26-/m1/s1.

What are the key properties of ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 581.62 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).