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

C26H23N3O5S — CID 3965584

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

ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 3965584) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 3965584
• Molecular Formula: C26H23N3O5S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.14
• IUPAC Name: ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2sc(=Cc3cccc(OC)c3)c(=O)n2C(c2cccc(OC)c2)C(C#N)=C1N
• InChI: InChI=1S/C26H23N3O5S/c1-4-34-26(31)21-22(28)19(14-27)23(16-8-6-10-18(13-16)33-3)29-24(30)20(35-25(21)29)12-15-7-5-9-17(11-15)32-2/h5-13,23H,4,28H2,1-3H3
• InChIKey: XIOYPXNOHRGJJG-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 3965584) is ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

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

The canonical SMILES for ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2sc(=Cc3cccc(OC)c3)c(=O)n2C(c2cccc(OC)c2)C(C#N)=C1N.

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

The InChIKey is XIOYPXNOHRGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-4-34-26(31)21-22(28)19(14-27)23(16-8-6-10-18(13-16)33-3)29-24(30)20(35-25(21)29)12-15-7-5-9-17(11-15)32-2/h5-13,23H,4,28H2,1-3H3.

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

ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-amino-6-cyano-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 3965584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).