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

C26H19F3N2O4S2 — CID 129443150

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

ethyl (5R)-7-methyl-3-oxo-5-thiophen-2-yl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443150) has the molecular formula C26H19F3N2O4S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is ethyl (5R)-7-methyl-3-oxo-5-thiophen-2-yl-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)-7-methyl-3-oxo-5-thiophen-2-yl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443150
• Molecular Formula: C26H19F3N2O4S2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.07
• IUPAC Name: ethyl (5R)-7-methyl-3-oxo-5-thiophen-2-yl-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]1c1cccs1
• InChI: InChI=1S/C26H19F3N2O4S2/c1-3-34-24(33)21-14(2)30-25-31(22(21)19-8-5-11-36-19)23(32)20(37-25)13-17-9-10-18(35-17)15-6-4-7-16(12-15)26(27,28)29/h4-13,22H,3H2,1-2H3/t22-/m0/s1
• InChIKey: LIMNJHRLJXETIC-QFIPXVFZSA-N
• XLogP: 5.14
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
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)-7-methyl-3-oxo-5-thiophen-2-yl-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)-7-methyl-3-oxo-5-thiophen-2-yl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443150) is ethyl (5R)-7-methyl-3-oxo-5-thiophen-2-yl-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)-7-methyl-3-oxo-5-thiophen-2-yl-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)-7-methyl-3-oxo-5-thiophen-2-yl-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]1c1cccs1.

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

The InChIKey is LIMNJHRLJXETIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H19F3N2O4S2/c1-3-34-24(33)21-14(2)30-25-31(22(21)19-8-5-11-36-19)23(32)20(37-25)13-17-9-10-18(35-17)15-6-4-7-16(12-15)26(27,28)29/h4-13,22H,3H2,1-2H3/t22-/m0/s1.

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

ethyl (5R)-7-methyl-3-oxo-5-thiophen-2-yl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-7-methyl-3-oxo-5-thiophen-2-yl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).