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

C31H27F3N2O5S — CID 21208151

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

ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208151) has the molecular formula C31H27F3N2O5S and a molecular weight of 596.63 g/mol. Its IUPAC name is ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208151
• Molecular Formula: C31H27F3N2O5S
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.16
• IUPAC Name: ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2)n2c(s/c(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)c2=O)=N1
• InChI: InChI=1S/C31H27F3N2O5S/c1-4-8-23-26(29(38)40-5-2)27(19-10-7-12-21(16-19)39-3)36-28(37)25(42-30(36)35-23)17-22-13-14-24(41-22)18-9-6-11-20(15-18)31(32,33)34/h6-7,9-17,27H,4-5,8H2,1-3H3/b25-17-
• InChIKey: BYIMFKBESWYKQR-UQQQWYQISA-N
• XLogP: 5.87
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208151) is ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-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 (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2)n2c(s/c(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)c2=O)=N1.

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

The InChIKey is BYIMFKBESWYKQR-UQQQWYQISA-N. The full InChI is InChI=1S/C31H27F3N2O5S/c1-4-8-23-26(29(38)40-5-2)27(19-10-7-12-21(16-19)39-3)36-28(37)25(42-30(36)35-23)17-22-13-14-24(41-22)18-9-6-11-20(15-18)31(32,33)34/h6-7,9-17,27H,4-5,8H2,1-3H3/b25-17-.

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

ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-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 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).