N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide

C30H22N8O4S2 — CID 162673027

About N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide

N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide (PubChem CID 162673027) has the molecular formula C30H22N8O4S2 and a molecular weight of 622.69 g/mol. Its IUPAC name is N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide
• PubChem CID: 162673027
• Molecular Formula: C30H22N8O4S2
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.12
• IUPAC Name: N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide
• SMILES: O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)cc1
• InChI: InChI=1S/C30H22N8O4S2/c39-26(32-16-18-6-8-22(9-7-18)27(40)37-42)21-12-10-19(11-13-21)23-17-44-30(33-23)38-28(41)25(34-35-29-31-14-15-43-29)24(36-38)20-4-2-1-3-5-20/h1-15,17,36,42H,16H2,(H,32,39)(H,37,40)/b35-34+
• InChIKey: YUQQJDGASDABET-XAHDOWKMSA-N
• XLogP: 5.88
• TPSA: 166.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide (CID 162673027) is N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide is O=C(NO)c1ccc(CNC(=O)c2ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc2)cc1.

What is the InChIKey of N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide?

The InChIKey is YUQQJDGASDABET-XAHDOWKMSA-N. The full InChI is InChI=1S/C30H22N8O4S2/c39-26(32-16-18-6-8-22(9-7-18)27(40)37-42)21-12-10-19(11-13-21)23-17-44-30(33-23)38-28(41)25(34-35-29-31-14-15-43-29)24(36-38)20-4-2-1-3-5-20/h1-15,17,36,42H,16H2,(H,32,39)(H,37,40)/b35-34+.

What are the key properties of N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide?

N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide has a molecular weight of 622.69 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 162673027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).