N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide

C28H21N3O6S — CID 122186720

About N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide

N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide (PubChem CID 122186720) has the molecular formula C28H21N3O6S and a molecular weight of 527.56 g/mol. Its IUPAC name is N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
• PubChem CID: 122186720
• Molecular Formula: C28H21N3O6S
• Molecular Weight: 527.56 g/mol
• Exact Mass: 527.12
• IUPAC Name: N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
• SMILES: O=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3S2(=O)=O)cc1
• InChI: InChI=1S/C28H21N3O6S/c32-26(21-12-10-20(11-13-21)19-4-2-1-3-5-19)29-23-14-15-24-25(16-23)38(36,37)31(28(24)34)17-18-6-8-22(9-7-18)27(33)30-35/h1-16,35H,17H2,(H,29,32)(H,30,33)
• InChIKey: UWILNTACXMBRLP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide (CID 122186720) is N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide is O=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3S2(=O)=O)cc1.

What is the InChIKey of N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?

The InChIKey is UWILNTACXMBRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O6S/c32-26(21-12-10-20(11-13-21)19-4-2-1-3-5-19)29-23-14-15-24-25(16-23)38(36,37)31(28(24)34)17-18-6-8-22(9-7-18)27(33)30-35/h1-16,35H,17H2,(H,29,32)(H,30,33).

What are the key properties of N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?

N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide has a molecular weight of 527.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 122186720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).