methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H26FN3O3S — CID 126040336

About methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040336) has the molecular formula C32H26FN3O3S and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040336
• Molecular Formula: C32H26FN3O3S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.17
• IUPAC Name: methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(Cc4ccccc4F)c4ccccc34)c2=O)=N1
• InChI: InChI=1S/C32H26FN3O3S/c1-3-25-28(31(38)39-2)29(20-11-5-4-6-12-20)36-30(37)27(40-32(36)34-25)17-22-19-35(26-16-10-8-14-23(22)26)18-21-13-7-9-15-24(21)33/h4-17,19,29H,3,18H2,1-2H3/b27-17+/t29-/m0/s1
• InChIKey: GLJUJBHXSIVHFH-HRIDGTDGSA-N
• XLogP: 4.94
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040336) is methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(Cc4ccccc4F)c4ccccc34)c2=O)=N1.

What is the InChIKey of methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GLJUJBHXSIVHFH-HRIDGTDGSA-N. The full InChI is InChI=1S/C32H26FN3O3S/c1-3-25-28(31(38)39-2)29(20-11-5-4-6-12-20)36-30(37)27(40-32(36)34-25)17-22-19-35(26-16-10-8-14-23(22)26)18-21-13-7-9-15-24(21)33/h4-17,19,29H,3,18H2,1-2H3/b27-17+/t29-/m0/s1.

What are the key properties of methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-7-ethyl-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).