4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile

C26H20ClN3O3S — CID 89143469

About 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile

4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile (PubChem CID 89143469) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
• PubChem CID: 89143469
• Molecular Formula: C26H20ClN3O3S
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.09
• IUPAC Name: 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile
• SMILES: C=C(C)COc1c(/C=C/c2nc3sc(Cl)cn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC
• InChI: InChI=1S/C26H20ClN3O3S/c1-16(2)15-33-24-19(5-4-6-21(24)32-3)11-12-20-23(18-9-7-17(13-28)8-10-18)25(31)30-14-22(27)34-26(30)29-20/h4-12,14H,1,15H2,2-3H3/b12-11+
• InChIKey: IXHFZLJNYXAEEK-VAWYXSNFSA-N
• XLogP: 6.08
• TPSA: 76.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?

The IUPAC name of 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile (CID 89143469) is 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile.

What is the SMILES notation for 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?

The canonical SMILES for 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile is C=C(C)COc1c(/C=C/c2nc3sc(Cl)cn3c(=O)c2-c2ccc(C#N)cc2)cccc1OC.

What is the InChIKey of 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?

The InChIKey is IXHFZLJNYXAEEK-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-16(2)15-33-24-19(5-4-6-21(24)32-3)11-12-20-23(18-9-7-17(13-28)8-10-18)25(31)30-14-22(27)34-26(30)29-20/h4-12,14H,1,15H2,2-3H3/b12-11+.

What are the key properties of 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile?

4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile has a molecular weight of 489.98 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-7-[(E)-2-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]ethenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 89143469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).