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

C31H27F3N2O5S — CID 4305153

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

ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4305153) has the molecular formula C31H27F3N2O5S and a molecular weight of 596.63 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4305153
• Molecular Formula: C31H27F3N2O5S
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.16
• IUPAC Name: ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-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)n2C1c1ccccc1OC(C)C
• InChI: InChI=1S/C31H27F3N2O5S/c1-5-39-29(38)26-18(4)35-30-36(27(26)22-11-6-7-12-24(22)40-17(2)3)28(37)25(42-30)16-21-13-14-23(41-21)19-9-8-10-20(15-19)31(32,33)34/h6-17,27H,5H2,1-4H3
• InChIKey: WDEPNCNDDLGDNR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4305153) is ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-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 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-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)n2C1c1ccccc1OC(C)C.

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

The InChIKey is WDEPNCNDDLGDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O5S/c1-5-39-29(38)26-18(4)35-30-36(27(26)22-11-6-7-12-24(22)40-17(2)3)28(37)25(42-30)16-21-13-14-23(41-21)19-9-8-10-20(15-19)31(32,33)34/h6-17,27H,5H2,1-4H3.

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

ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4305153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).