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

C35H28N2O6S — CID 5287105

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5287105) has the molecular formula C35H28N2O6S and a molecular weight of 604.68 g/mol. Its IUPAC name is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5287105
• Molecular Formula: C35H28N2O6S
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.17
• IUPAC Name: ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4cccc5ccccc45)c3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H28N2O6S/c1-3-40-34(39)31-21(2)36-35-37(32(31)24-14-15-28-29(18-24)43-20-42-28)33(38)30(44-35)17-22-8-6-12-26(16-22)41-19-25-11-7-10-23-9-4-5-13-27(23)25/h4-18,32H,3,19-20H2,1-2H3/b30-17+
• InChIKey: GVKDYGJGHHRJFK-OCSSWDANSA-N
• XLogP: 5.26
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5287105) is ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4cccc5ccccc45)c3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is GVKDYGJGHHRJFK-OCSSWDANSA-N. The full InChI is InChI=1S/C35H28N2O6S/c1-3-40-34(39)31-21(2)36-35-37(32(31)24-14-15-28-29(18-24)43-20-42-28)33(38)30(44-35)17-22-8-6-12-26(16-22)41-19-25-11-7-10-23-9-4-5-13-27(23)25/h4-18,32H,3,19-20H2,1-2H3/b30-17+.

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

ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 604.68 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5287105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).