ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N2O5S — CID 5135305

About ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5135305) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5135305
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(OC)cccc1C1C(C(=O)OCC)=C(C)N=c2sc(=Cc3cccc4ccccc34)c(=O)n21
• InChI: InChI=1S/C31H30N2O5S/c1-5-17-38-28-23(15-10-16-24(28)36-4)27-26(30(35)37-6-2)19(3)32-31-33(27)29(34)25(39-31)18-21-13-9-12-20-11-7-8-14-22(20)21/h7-16,18,27H,5-6,17H2,1-4H3
• InChIKey: UUIWIGZVNBQVKI-UHFFFAOYSA-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 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5135305) is ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(OC)cccc1C1C(C(=O)OCC)=C(C)N=c2sc(=Cc3cccc4ccccc34)c(=O)n21.

What is the InChIKey of ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

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

What are the key properties of ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-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 5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5135305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).