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

C28H24N2O3S — CID 2058287

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

ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2058287) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2058287
• Molecular Formula: C28H24N2O3S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.15
• IUPAC Name: ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-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)n2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C28H24N2O3S/c1-4-33-27(32)24-18(3)29-28-30(25(24)20-14-12-17(2)13-15-20)26(31)23(34-28)16-21-10-7-9-19-8-5-6-11-22(19)21/h5-16,25H,4H2,1-3H3/b23-16-/t25-/m0/s1
• InChIKey: MZKSLSGNGWQUKR-ZDQFFALBSA-N
• XLogP: 4.26
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2058287) is ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-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)n2[C@H]1c1ccc(C)cc1.

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

The InChIKey is MZKSLSGNGWQUKR-ZDQFFALBSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-4-33-27(32)24-18(3)29-28-30(25(24)20-14-12-17(2)13-15-20)26(31)23(34-28)16-21-10-7-9-19-8-5-6-11-22(19)21/h5-16,25H,4H2,1-3H3/b23-16-/t25-/m0/s1.

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

ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-7-methyl-5-(4-methylphenyl)-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2058287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).