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

C32H26N2O4S2 — CID 98249869

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

ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98249869) has the molecular formula C32H26N2O4S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98249869
• Molecular Formula: C32H26N2O4S2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.13
• IUPAC Name: ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-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)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C32H26N2O4S2/c1-3-37-31(36)28-20(2)33-32-34(29(28)26-15-8-16-39-26)30(35)27(40-32)18-21-9-6-13-24(17-21)38-19-23-12-7-11-22-10-4-5-14-25(22)23/h4-18,29H,3,19H2,1-2H3/b27-18+/t29-/m1/s1
• InChIKey: NQWCAYQMDMTOQC-PQRKSKNISA-N
• XLogP: 5.59
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98249869) is ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-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)n2[C@@H]1c1cccs1.

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

The InChIKey is NQWCAYQMDMTOQC-PQRKSKNISA-N. The full InChI is InChI=1S/C32H26N2O4S2/c1-3-37-31(36)28-20(2)33-32-34(29(28)26-15-8-16-39-26)30(35)27(40-32)18-21-9-6-13-24(17-21)38-19-23-12-7-11-22-10-4-5-14-25(22)23/h4-18,29H,3,19H2,1-2H3/b27-18+/t29-/m1/s1.

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

ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 566.70 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98249869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).