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

C21H16N2O5S — CID 122186718

IUPACN-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc(-c4ccccc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C21H16N2O5S/c24-20(22-26)16-8-6-14(7-9-16)13-23-21(25)18-11-10-17(12-19(18)29(23,27)28)15-4-2-1-3-5-15/h1-12,26H,13H2,(H,22,24)
InChIKeyFDXHLANBOWEQDC-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.82
Rot. Bonds4

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

N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide (PubChem CID 122186718) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide
PubChem CID122186718
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC NameN-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc(-c4ccccc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C21H16N2O5S/c24-20(22-26)16-8-6-14(7-9-16)13-23-21(25)18-11-10-17(12-19(18)29(23,27)28)15-4-2-1-3-5-15/h1-12,26H,13H2,(H,22,24)
InChIKeyFDXHLANBOWEQDC-UHFFFAOYSA-N
XLogP2.82
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide?
The IUPAC name of N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide (CID 122186718) is N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide is O=C(NO)c1ccc(CN2C(=O)c3ccc(-c4ccccc4)cc3S2(=O)=O)cc1.
What is the InChIKey of N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide?
The InChIKey is FDXHLANBOWEQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c24-20(22-26)16-8-6-14(7-9-16)13-23-21(25)18-11-10-17(12-19(18)29(23,27)28)15-4-2-1-3-5-15/h1-12,26H,13H2,(H,22,24).
What are the key properties of N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide?
N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide has a molecular weight of 408.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 122186718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).