ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N2O5S — CID 129444867

About ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444867) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444867
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H26N2O5S/c1-5-36-28(33)25-17(2)30-29-31(26(25)20-13-14-22(34-3)23(15-20)35-4)27(32)24(37-29)16-19-11-8-10-18-9-6-7-12-21(18)19/h6-16,26H,5H2,1-4H3/t26-/m1/s1
• InChIKey: WTGRYZFHZMWJOO-AREMUKBSSA-N
• XLogP: 3.97
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444867) is ethyl (5R)-5-(3,4-dimethoxyphenyl)-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 (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WTGRYZFHZMWJOO-AREMUKBSSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-5-36-28(33)25-17(2)30-29-31(26(25)20-13-14-22(34-3)23(15-20)35-4)27(32)24(37-29)16-19-11-8-10-18-9-6-7-12-21(18)19/h6-16,26H,5H2,1-4H3/t26-/m1/s1.

What are the key properties of ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).