2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide

C26H21N3O3S — CID 146189984

About 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide

2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide (PubChem CID 146189984) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide
• PubChem CID: 146189984
• Molecular Formula: C26H21N3O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1ccc(-c2sc(NC(=O)C(C#N)Cc3ccc(O)c(O)c3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H21N3O3S/c1-16-7-10-19(11-8-16)24-23(18-5-3-2-4-6-18)28-26(33-24)29-25(32)20(15-27)13-17-9-12-21(30)22(31)14-17/h2-12,14,20,30-31H,13H2,1H3,(H,28,29,32)
• InChIKey: KJTQBUINCNPOIV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 106.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide (CID 146189984) is 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide is Cc1ccc(-c2sc(NC(=O)C(C#N)Cc3ccc(O)c(O)c3)nc2-c2ccccc2)cc1.

What is the InChIKey of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide?

The InChIKey is KJTQBUINCNPOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-16-7-10-19(11-8-16)24-23(18-5-3-2-4-6-18)28-26(33-24)29-25(32)20(15-27)13-17-9-12-21(30)22(31)14-17/h2-12,14,20,30-31H,13H2,1H3,(H,28,29,32).

What are the key properties of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide?

2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 455.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 146189984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).