7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

C28H26N4O5S — CID 90953769

About 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 90953769) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

• Compound Name: 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• PubChem CID: 90953769
• Molecular Formula: C28H26N4O5S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.16
• IUPAC Name: 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• SMILES: [H]/N=C1\C(C#N)C(c2ccc(OCC)c(OC)c2)C(C#N)=c2sc(=Cc3ccc(OCC)c(OC)c3)c(=O)n21
• InChI: InChI=1S/C28H26N4O5S/c1-5-36-20-9-7-16(11-22(20)34-3)12-24-27(33)32-26(31)18(14-29)25(19(15-30)28(32)38-24)17-8-10-21(37-6-2)23(13-17)35-4/h7-13,18,25,31H,5-6H2,1-4H3/b24-12?,31-26+
• InChIKey: CEMNOIPWKMDCLS-SJTHRLIJSA-N
• XLogP: 2.99
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The IUPAC name of 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 90953769) is 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

What is the SMILES notation for 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The canonical SMILES for 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is [H]/N=C1\C(C#N)C(c2ccc(OCC)c(OC)c2)C(C#N)=c2sc(=Cc3ccc(OCC)c(OC)c3)c(=O)n21.

What is the InChIKey of 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The InChIKey is CEMNOIPWKMDCLS-SJTHRLIJSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-5-36-20-9-7-16(11-22(20)34-3)12-24-27(33)32-26(31)18(14-29)25(19(15-30)28(32)38-24)17-8-10-21(37-6-2)23(13-17)35-4/h7-13,18,25,31H,5-6H2,1-4H3/b24-12?,31-26+.

What are the key properties of 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 530.61 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-ethoxy-3-methoxyphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-imino-3-oxo-6,7-dihydro-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 90953769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).