3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C27H24N2O2S — CID 3988319

About 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3988319) has the molecular formula C27H24N2O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 3988319
• Molecular Formula: C27H24N2O2S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.16
• IUPAC Name: 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: CCCCOc1ccc(C=C(C#N)c2nc(-c3ccc4ccccc4c3)cs2)cc1OC
• InChI: InChI=1S/C27H24N2O2S/c1-3-4-13-31-25-12-9-19(15-26(25)30-2)14-23(17-28)27-29-24(18-32-27)22-11-10-20-7-5-6-8-21(20)16-22/h5-12,14-16,18H,3-4,13H2,1-2H3
• InChIKey: SBQLKNGQKGBYHC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3988319) is 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is CCCCOc1ccc(C=C(C#N)c2nc(-c3ccc4ccccc4c3)cs2)cc1OC.

What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is SBQLKNGQKGBYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2S/c1-3-4-13-31-25-12-9-19(15-26(25)30-2)14-23(17-28)27-29-24(18-32-27)22-11-10-20-7-5-6-8-21(20)16-22/h5-12,14-16,18H,3-4,13H2,1-2H3.

What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 440.57 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3988319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).