ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H24N6O3S — CID 44521659

About ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 44521659) has the molecular formula C30H24N6O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 44521659
• Molecular Formula: C30H24N6O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.16
• IUPAC Name: ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(-n4cc(-c5ccccn5)nn4)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C30H24N6O3S/c1-3-39-29(38)26-19(2)32-30-36(27(26)21-11-5-4-6-12-21)28(37)25(40-30)17-20-10-9-13-22(16-20)35-18-24(33-34-35)23-14-7-8-15-31-23/h4-18,27H,3H2,1-2H3/b25-17-
• InChIKey: KGVSXZSXLCRATN-UQQQWYQISA-N
• XLogP: 3.44
• TPSA: 104.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 44521659) is ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(-n4cc(-c5ccccn5)nn4)c3)c(=O)n2C1c1ccccc1.

What is the InChIKey of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KGVSXZSXLCRATN-UQQQWYQISA-N. The full InChI is InChI=1S/C30H24N6O3S/c1-3-39-29(38)26-19(2)32-30-36(27(26)21-11-5-4-6-12-21)28(37)25(40-30)17-20-10-9-13-22(16-20)35-18-24(33-34-35)23-14-7-8-15-31-23/h4-18,27H,3H2,1-2H3/b25-17-.

What are the key properties of ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[[3-(4-pyridin-2-yltriazol-1-yl)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 44521659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).