(2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C36H23F4N5O3S2 — CID 126275967

About (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126275967) has the molecular formula C36H23F4N5O3S2 and a molecular weight of 713.74 g/mol. Its IUPAC name is (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126275967
• Molecular Formula: C36H23F4N5O3S2
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.12
• IUPAC Name: (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c2=O)=N1
• InChI: InChI=1S/C36H23F4N5O3S2/c1-20-30(32(46)42-24-10-6-3-7-11-24)31(22-12-14-23(37)15-13-22)45-33(47)27(49-35(45)41-20)18-25-16-17-29(48-25)50-34-43-26(21-8-4-2-5-9-21)19-28(44-34)36(38,39)40/h2-19,31H,1H3,(H,42,46)/b27-18+/t31-/m1/s1
• InChIKey: DXYCOWHOZQJXFH-KKGHXWGNSA-N
• XLogP: 7.23
• TPSA: 102.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126275967) is (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c2=O)=N1.

What is the InChIKey of (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is DXYCOWHOZQJXFH-KKGHXWGNSA-N. The full InChI is InChI=1S/C36H23F4N5O3S2/c1-20-30(32(46)42-24-10-6-3-7-11-24)31(22-12-14-23(37)15-13-22)45-33(47)27(49-35(45)41-20)18-25-16-17-29(48-25)50-34-43-26(21-8-4-2-5-9-21)19-28(44-34)36(38,39)40/h2-19,31H,1H3,(H,42,46)/b27-18+/t31-/m1/s1.

What are the key properties of (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 713.74 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126275967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).