2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile

C28H20N2O5S — CID 3734347

About 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile (PubChem CID 3734347) has the molecular formula C28H20N2O5S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
• PubChem CID: 3734347
• Molecular Formula: C28H20N2O5S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.11
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)ccc1OCC(=O)c1ccccc1
• InChI: InChI=1S/C28H20N2O5S/c1-32-26-12-18(7-9-24(26)33-15-23(31)19-5-3-2-4-6-19)11-21(14-29)28-30-22(16-36-28)20-8-10-25-27(13-20)35-17-34-25/h2-13,16H,15,17H2,1H3
• InChIKey: BKLJFFFBASQLOB-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 90.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile (CID 3734347) is 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)ccc1OCC(=O)c1ccccc1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile?

The InChIKey is BKLJFFFBASQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5S/c1-32-26-12-18(7-9-24(26)33-15-23(31)19-5-3-2-4-6-19)11-21(14-29)28-30-22(16-36-28)20-8-10-25-27(13-20)35-17-34-25/h2-13,16H,15,17H2,1H3.

What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile?

2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile has a molecular weight of 496.54 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-phenacyloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3734347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).