ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H24F4N2O5S — CID 40737343

About ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40737343) has the molecular formula C31H24F4N2O5S and a molecular weight of 612.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40737343
• Molecular Formula: C31H24F4N2O5S
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.13
• IUPAC Name: ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C31H24F4N2O5S/c1-4-41-30(39)24-16(2)36-31-37(27(24)18-8-6-5-7-9-18)29(38)23(43-31)13-17-10-11-22(40-3)19(12-17)15-42-28-25(34)20(32)14-21(33)26(28)35/h5-14,27H,4,15H2,1-3H3/b23-13-/t27-/m0/s1
• InChIKey: GFGARGOHIOHQOF-FCCKJDLXSA-N
• XLogP: 4.94
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40737343) is ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2[C@H]1c1ccccc1.

What is the InChIKey of ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GFGARGOHIOHQOF-FCCKJDLXSA-N. The full InChI is InChI=1S/C31H24F4N2O5S/c1-4-41-30(39)24-16(2)36-31-37(27(24)18-8-6-5-7-9-18)29(38)23(43-31)13-17-10-11-22(40-3)19(12-17)15-42-28-25(34)20(32)14-21(33)26(28)35/h5-14,27H,4,15H2,1-3H3/b23-13-/t27-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 612.60 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40737343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).