ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N2O5S — CID 129442857

About ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442857) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442857
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(sc(=Cc3cccc(OC)c3)c2=O)=N1
• InChI: InChI=1S/C31H30N2O5S/c1-5-10-23-27(30(35)38-6-2)28(26-22-14-8-7-12-20(22)15-16-24(26)37-4)33-29(34)25(39-31(33)32-23)18-19-11-9-13-21(17-19)36-3/h7-9,11-18,28H,5-6,10H2,1-4H3/t28-/m1/s1
• InChIKey: JORKQNASMPJDPL-MUUNZHRXSA-N
• XLogP: 4.75
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442857) is ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2c(OC)ccc3ccccc23)n2c(sc(=Cc3cccc(OC)c3)c2=O)=N1.

What is the InChIKey of ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JORKQNASMPJDPL-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-5-10-23-27(30(35)38-6-2)28(26-22-14-8-7-12-20(22)15-16-24(26)37-4)33-29(34)25(39-31(33)32-23)18-19-11-9-13-21(17-19)36-3/h7-9,11-18,28H,5-6,10H2,1-4H3/t28-/m1/s1.

What are the key properties of ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).