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

C34H27BrN2O4S — CID 126041340

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

methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041340) has the molecular formula C34H27BrN2O4S and a molecular weight of 639.57 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041340
• Molecular Formula: C34H27BrN2O4S
• Molecular Weight: 639.57 g/mol
• Exact Mass: 638.09
• IUPAC Name: methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-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\c3cc(Br)ccc3OCc3cccc4ccccc34)c2=O)=N1
• InChI: InChI=1S/C34H27BrN2O4S/c1-3-27-30(33(39)40-2)31(22-11-5-4-6-12-22)37-32(38)29(42-34(37)36-27)19-24-18-25(35)16-17-28(24)41-20-23-14-9-13-21-10-7-8-15-26(21)23/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m0/s1
• InChIKey: OSVKFCVNCWEFJL-HVDVVURSSA-N
• XLogP: 6.29
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.57
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041340) is methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-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\c3cc(Br)ccc3OCc3cccc4ccccc34)c2=O)=N1.

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

The InChIKey is OSVKFCVNCWEFJL-HVDVVURSSA-N. The full InChI is InChI=1S/C34H27BrN2O4S/c1-3-27-30(33(39)40-2)31(22-11-5-4-6-12-22)37-32(38)29(42-34(37)36-27)19-24-18-25(35)16-17-28(24)41-20-23-14-9-13-21-10-7-8-15-26(21)23/h4-19,31H,3,20H2,1-2H3/b29-19-/t31-/m0/s1.

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

methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.57 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).