4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide

C22H17N3O6S — CID 122186719

IUPAC4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccccc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C22H17N3O6S/c26-20(15-4-2-1-3-5-15)23-17-10-11-18-19(12-17)32(30,31)25(22(18)28)13-14-6-8-16(9-7-14)21(27)24-29/h1-12,29H,13H2,(H,23,26)(H,24,27)
InChIKeyJMFYEXIWBDMYSJ-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.40
Rot. Bonds5

About 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide

4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide (PubChem CID 122186719) has the molecular formula C22H17N3O6S and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide
PubChem CID122186719
Molecular FormulaC22H17N3O6S
Molecular Weight451.46 g/mol
Exact Mass451.08
IUPAC Name4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccccc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C22H17N3O6S/c26-20(15-4-2-1-3-5-15)23-17-10-11-18-19(12-17)32(30,31)25(22(18)28)13-14-6-8-16(9-7-14)21(27)24-29/h1-12,29H,13H2,(H,23,26)(H,24,27)
InChIKeyJMFYEXIWBDMYSJ-UHFFFAOYSA-N
XLogP2.40
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide (CID 122186719) is 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccccc4)cc3S2(=O)=O)cc1.
What is the InChIKey of 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide?
The InChIKey is JMFYEXIWBDMYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6S/c26-20(15-4-2-1-3-5-15)23-17-10-11-18-19(12-17)32(30,31)25(22(18)28)13-14-6-8-16(9-7-14)21(27)24-29/h1-12,29H,13H2,(H,23,26)(H,24,27).
What are the key properties of 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide?
4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide has a molecular weight of 451.46 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide is sourced from PubChem (CID 122186719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).