(Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C22H20N2O2S — CID 110534012

About (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110534012) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 110534012
• Molecular Formula: C22H20N2O2S
• Molecular Weight: 376.48 g/mol
• Exact Mass: 376.12
• IUPAC Name: (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1cccc(/C=C(/C#N)c2nc(C)cs2)c1OCc1cccc(C)c1
• InChI: InChI=1S/C22H20N2O2S/c1-15-6-4-7-17(10-15)13-26-21-18(8-5-9-20(21)25-3)11-19(12-23)22-24-16(2)14-27-22/h4-11,14H,13H2,1-3H3/b19-11-
• InChIKey: WUMIAQNEMUSOKU-ODLFYWEKSA-N
• XLogP: 5.41
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110534012) is (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cccc(/C=C(/C#N)c2nc(C)cs2)c1OCc1cccc(C)c1.

What is the InChIKey of (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is WUMIAQNEMUSOKU-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-15-6-4-7-17(10-15)13-26-21-18(8-5-9-20(21)25-3)11-19(12-23)22-24-16(2)14-27-22/h4-11,14H,13H2,1-3H3/b19-11-.

What are the key properties of (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 376.48 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110534012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).