(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C27H22N2O2S — CID 6172603

About (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6172603) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6172603
• Molecular Formula: C27H22N2O2S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.14
• IUPAC Name: (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H22N2O2S/c1-19-8-11-22(12-9-19)24-18-32-27(29-24)23(16-28)14-21-10-13-25(26(15-21)30-2)31-17-20-6-4-3-5-7-20/h3-15,18H,17H2,1-2H3/b23-14+
• InChIKey: QXBVSMUHKLUIHJ-OEAKJJBVSA-N
• XLogP: 6.77
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	6.77
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 (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6172603) is (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)ccc1OCc1ccccc1.

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

The InChIKey is QXBVSMUHKLUIHJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-19-8-11-22(12-9-19)24-18-32-27(29-24)23(16-28)14-21-10-13-25(26(15-21)30-2)31-17-20-6-4-3-5-7-20/h3-15,18H,17H2,1-2H3/b23-14+.

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

(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 438.55 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6172603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).