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

C22H18N4O5S — CID 647064

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

dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 647064) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• PubChem CID: 647064
• Molecular Formula: C22H18N4O5S
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.10
• IUPAC Name: dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
• SMILES: COC(=O)C1=C(N)n2c(sc(=Cc3cccnc3)c2=O)=C(C(=O)OC)C1c1cccnc1
• InChI: InChI=1S/C22H18N4O5S/c1-30-21(28)16-15(13-6-4-8-25-11-13)17(22(29)31-2)20-26(18(16)23)19(27)14(32-20)9-12-5-3-7-24-10-12/h3-11,15H,23H2,1-2H3
• InChIKey: AFRZVJRINSHQDZ-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 126.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 647064) is dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

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

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

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

The InChIKey is AFRZVJRINSHQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-30-21(28)16-15(13-6-4-8-25-11-13)17(22(29)31-2)20-26(18(16)23)19(27)14(32-20)9-12-5-3-7-24-10-12/h3-11,15H,23H2,1-2H3.

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

dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 450.48 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-amino-3-oxo-7-pyridin-3-yl-2-(pyridin-3-ylmethylidene)-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 647064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).