(E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide

C25H24ClN3O2S — CID 2063027

About (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide

(E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide (PubChem CID 2063027) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
• PubChem CID: 2063027
• Molecular Formula: C25H24ClN3O2S
• Molecular Weight: 466.01 g/mol
• Exact Mass: 465.13
• IUPAC Name: (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
• SMILES: CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C25H24ClN3O2S/c1-3-4-11-31-21-9-7-18(8-10-21)12-20(15-27)24(30)29-25-28-16-22(32-25)13-19-6-5-17(2)23(26)14-19/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,28,29,30)/b20-12+
• InChIKey: XVWPLRHLEDCXGN-UDWIEESQSA-N
• XLogP: 6.42
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.01
LogP ≤ 5	6.42
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide (CID 2063027) is (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)cc1.

What is the InChIKey of (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?

The InChIKey is XVWPLRHLEDCXGN-UDWIEESQSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-3-4-11-31-21-9-7-18(8-10-21)12-20(15-27)24(30)29-25-28-16-22(32-25)13-19-6-5-17(2)23(26)14-19/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H,28,29,30)/b20-12+.

What are the key properties of (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide?

(E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide has a molecular weight of 466.01 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-butoxyphenyl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 2063027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).