ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

C22H17N5O3S — CID 3241886

About ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate

ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 3241886) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• PubChem CID: 3241886
• Molecular Formula: C22H17N5O3S
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.11
• IUPAC Name: ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate
• SMILES: CCOC(=O)C1=C(N)n2c(sc(=Cc3cccnc3)c2=O)=C(C#N)C1c1cccnc1
• InChI: InChI=1S/C22H17N5O3S/c1-2-30-22(29)18-17(14-6-4-8-26-12-14)15(10-23)21-27(19(18)24)20(28)16(31-21)9-13-5-3-7-25-11-13/h3-9,11-12,17H,2,24H2,1H3
• InChIKey: HJFIULLLRWQZBM-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 123.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

The IUPAC name of ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate (CID 3241886) is ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

The canonical SMILES for ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is CCOC(=O)C1=C(N)n2c(sc(=Cc3cccnc3)c2=O)=C(C#N)C1c1cccnc1.

What is the InChIKey of ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

The InChIKey is HJFIULLLRWQZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-2-30-22(29)18-17(14-6-4-8-26-12-14)15(10-23)21-27(19(18)24)20(28)16(31-21)9-13-5-3-7-25-11-13/h3-9,11-12,17H,2,24H2,1H3.

What are the key properties of ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate?

ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-8-cyano-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 3241886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).