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

C23H23N3OS — CID 2253385

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

(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2253385) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2253385
• Molecular Formula: C23H23N3OS
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.16
• IUPAC Name: (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCCCOc1ccc(N/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1
• InChI: InChI=1S/C23H23N3OS/c1-3-4-13-27-21-11-9-20(10-12-21)25-15-19(14-24)23-26-22(16-28-23)18-7-5-17(2)6-8-18/h5-12,15-16,25H,3-4,13H2,1-2H3/b19-15-
• InChIKey: OQUAEWPSRLFYCC-CYVLTUHYSA-N
• XLogP: 6.27
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
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 (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2253385) is (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCCCOc1ccc(N/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1.

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

The InChIKey is OQUAEWPSRLFYCC-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-4-13-27-21-11-9-20(10-12-21)25-15-19(14-24)23-26-22(16-28-23)18-7-5-17(2)6-8-18/h5-12,15-16,25H,3-4,13H2,1-2H3/b19-15-.

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

(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 389.52 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2253385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).