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

C28H24N2O4S — CID 11836476

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

ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11836476) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11836476
• Molecular Formula: C28H24N2O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.15
• IUPAC Name: ethyl (2E)-5-(4-methoxyphenyl)-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=c2s/c(=C/c3cccc4ccccc34)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C28H24N2O4S/c1-4-34-27(32)24-17(2)29-28-30(25(24)19-12-14-21(33-3)15-13-19)26(31)23(35-28)16-20-10-7-9-18-8-5-6-11-22(18)20/h5-16,25H,4H2,1-3H3/b23-16+
• InChIKey: DFCPMBIYKAGZRL-XQNSMLJCSA-N
• XLogP: 3.96
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11836476) is ethyl (2E)-5-(4-methoxyphenyl)-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 (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(4-methoxyphenyl)-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=c2s/c(=C/c3cccc4ccccc34)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is DFCPMBIYKAGZRL-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-4-34-27(32)24-17(2)29-28-30(25(24)19-12-14-21(33-3)15-13-19)26(31)23(35-28)16-20-10-7-9-18-8-5-6-11-22(18)20/h5-16,25H,4H2,1-3H3/b23-16+.

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

ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11836476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).