3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide

C21H20N4O3S — CID 135442471

About 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide

3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide (PubChem CID 135442471) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide
• PubChem CID: 135442471
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)C(/N=N/c3ccccc3C)=C(C)O)n2)cc1
• InChI: InChI=1S/C21H20N4O3S/c1-13-6-4-5-7-17(13)24-25-19(14(2)26)20(27)23-21-22-18(12-29-21)15-8-10-16(28-3)11-9-15/h4-12,26H,1-3H3,(H,22,23,27)/b19-14?,25-24+
• InChIKey: DMNDZLRDQPSJOK-KRIXBPQJSA-N
• XLogP: 5.64
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide?

The IUPAC name of 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide (CID 135442471) is 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide.

What is the SMILES notation for 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide?

The canonical SMILES for 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide is COc1ccc(-c2csc(NC(=O)C(/N=N/c3ccccc3C)=C(C)O)n2)cc1.

What is the InChIKey of 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide?

The InChIKey is DMNDZLRDQPSJOK-KRIXBPQJSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-6-4-5-7-17(13)24-25-19(14(2)26)20(27)23-21-22-18(12-29-21)15-8-10-16(28-3)11-9-15/h4-12,26H,1-3H3,(H,22,23,27)/b19-14?,25-24+.

What are the key properties of 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide?

3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(2-methylphenyl)diazenyl]but-2-enamide is sourced from PubChem (CID 135442471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).