(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C35H30F3N5O4S2 — CID 126279789

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

(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 126279789) has the molecular formula C35H30F3N5O4S2 and a molecular weight of 705.78 g/mol. Its IUPAC name is (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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: (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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: 126279789
• Molecular Formula: C35H30F3N5O4S2
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.17
• IUPAC Name: (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C35H30F3N5O4S2/c1-5-42(6-2)32(45)29-20(3)39-34-43(30(29)23-14-10-11-15-25(23)46-4)31(44)26(48-34)18-22-16-17-28(47-22)49-33-40-24(21-12-8-7-9-13-21)19-27(41-33)35(36,37)38/h7-19,30H,5-6H2,1-4H3/b26-18-/t30-/m0/s1
• InChIKey: KJTADUPQPTZOKK-QMGPDGHTSA-N
• XLogP: 6.33
• TPSA: 102.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126279789) is (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(-c5ccccc5)cc(C(F)(F)F)n4)o3)c(=O)n2[C@H]1c1ccccc1OC.

What is the InChIKey of (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 KJTADUPQPTZOKK-QMGPDGHTSA-N. The full InChI is InChI=1S/C35H30F3N5O4S2/c1-5-42(6-2)32(45)29-20(3)39-34-43(30(29)23-14-10-11-15-25(23)46-4)31(44)26(48-34)18-22-16-17-28(47-22)49-33-40-24(21-12-8-7-9-13-21)19-27(41-33)35(36,37)38/h7-19,30H,5-6H2,1-4H3/b26-18-/t30-/m0/s1.

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

(2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 705.78 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-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 126279789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).