ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H21N3O3S — CID 126037645

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

ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037645) has the molecular formula C28H21N3O3S and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037645
• Molecular Formula: C28H21N3O3S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.13
• IUPAC Name: ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@H]1c1cccc2ccccc12
• InChI: InChI=1S/C28H21N3O3S/c1-3-34-27(33)24-17(2)30-28-31(25(24)22-10-6-8-20-7-4-5-9-21(20)22)26(32)23(35-28)15-18-11-13-19(16-29)14-12-18/h4-15,25H,3H2,1-2H3/b23-15+/t25-/m0/s1
• InChIKey: JIJWYUNSSNIZRM-XXMKCSCWSA-N
• XLogP: 3.82
• TPSA: 84.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037645) is ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C#N)cc3)c(=O)n2[C@H]1c1cccc2ccccc12.

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

The InChIKey is JIJWYUNSSNIZRM-XXMKCSCWSA-N. The full InChI is InChI=1S/C28H21N3O3S/c1-3-34-27(33)24-17(2)30-28-31(25(24)22-10-6-8-20-7-4-5-9-21(20)22)26(32)23(35-28)15-18-11-13-19(16-29)14-12-18/h4-15,25H,3H2,1-2H3/b23-15+/t25-/m0/s1.

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

ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(4-cyanophenyl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).