5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

C26H22N4O5S — CID 23764219

About 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile

5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (PubChem CID 23764219) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• PubChem CID: 23764219
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
• SMILES: CCOC1=C(N)n2c(sc(=Cc3ccc(OCC)c(O)c3)c2=O)=C(C#N)C1c1ccc(O)c(C#N)c1
• InChI: InChI=1S/C26H22N4O5S/c1-3-34-20-8-5-14(9-19(20)32)10-21-25(33)30-24(29)23(35-4-2)22(17(13-28)26(30)36-21)15-6-7-18(31)16(11-15)12-27/h5-11,22,31-32H,3-4,29H2,1-2H3
• InChIKey: BABQLGQLPWUMMO-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 154.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The IUPAC name of 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile (CID 23764219) is 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile.

What is the SMILES notation for 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The canonical SMILES for 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is CCOC1=C(N)n2c(sc(=Cc3ccc(OCC)c(O)c3)c2=O)=C(C#N)C1c1ccc(O)c(C#N)c1.

What is the InChIKey of 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

The InChIKey is BABQLGQLPWUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-3-34-20-8-5-14(9-19(20)32)10-21-25(33)30-24(29)23(35-4-2)22(17(13-28)26(30)36-21)15-6-7-18(31)16(11-15)12-27/h5-11,22,31-32H,3-4,29H2,1-2H3.

What are the key properties of 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile?

5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile has a molecular weight of 502.55 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-(3-cyano-4-hydroxyphenyl)-6-ethoxy-2-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 23764219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).