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

C36H30N2O7S — CID 129442141

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442141) has the molecular formula C36H30N2O7S and a molecular weight of 634.71 g/mol. Its IUPAC name is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442141
• Molecular Formula: C36H30N2O7S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.18
• IUPAC Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H30N2O7S/c1-4-42-35(40)32-21(2)37-36-38(33(32)24-13-15-28-30(18-24)45-20-44-28)34(39)31(46-36)17-22-12-14-27(29(16-22)41-3)43-19-25-10-7-9-23-8-5-6-11-26(23)25/h5-18,33H,4,19-20H2,1-3H3/t33-/m0/s1
• InChIKey: FBLIRQTVDLIIMP-XIFFEERXSA-N
• XLogP: 5.27
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442141) is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc5ccccc45)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is FBLIRQTVDLIIMP-XIFFEERXSA-N. The full InChI is InChI=1S/C36H30N2O7S/c1-4-42-35(40)32-21(2)37-36-38(33(32)24-13-15-28-30(18-24)45-20-44-28)34(39)31(46-36)17-22-12-14-27(29(16-22)41-3)43-19-25-10-7-9-23-8-5-6-11-26(23)25/h5-18,33H,4,19-20H2,1-3H3/t33-/m0/s1.

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 634.71 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).