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

C22H16FN3O6S — CID 122186723

IUPAC4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C22H16FN3O6S/c23-16-7-5-14(6-8-16)20(27)24-17-9-10-18-19(11-17)33(31,32)26(22(18)29)12-13-1-3-15(4-2-13)21(28)25-30/h1-11,30H,12H2,(H,24,27)(H,25,28)
InChIKeyHICGJHSINYBRGF-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.54
Rot. Bonds5

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

4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide (PubChem CID 122186723) has the molecular formula C22H16FN3O6S and a molecular weight of 469.45 g/mol. Its IUPAC name is 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide
PubChem CID122186723
Molecular FormulaC22H16FN3O6S
Molecular Weight469.45 g/mol
Exact Mass469.07
IUPAC Name4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3S2(=O)=O)cc1
InChIInChI=1S/C22H16FN3O6S/c23-16-7-5-14(6-8-16)20(27)24-17-9-10-18-19(11-17)33(31,32)26(22(18)29)12-13-1-3-15(4-2-13)21(28)25-30/h1-11,30H,12H2,(H,24,27)(H,25,28)
InChIKeyHICGJHSINYBRGF-UHFFFAOYSA-N
XLogP2.54
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.54
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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Related Compounds

2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
2-[4-Methyl-3-(piperidine-1-sulfonyl)phenyl]-2,3-dihydro-1,2-benzothiazol-3-one
CID 2327953
4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide
CID 16749975
acs.jmedchem.1c00409_ST.181
CID 162533685
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 4875218
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylsulfamoyl)phenyl]benzamide
CID 5031360
N-hydroxy-4-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186703
N-hydroxy-4-[3-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]benzamide
CID 122186705
N-hydroxy-4-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
CID 122186707
N-hydroxy-4-[4-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoylamino]benzamide
CID 122186709
N-hydroxy-4-[5-(6-iodo-1,1,3-trioxo-1,2-benzothiazol-2-yl)pentanoylamino]benzamide
CID 122186711
4-[(6-benzamido-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-N-hydroxybenzamide
CID 122186719

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide (CID 122186723) is 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3S2(=O)=O)cc1.
What is the InChIKey of 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide?
The InChIKey is HICGJHSINYBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O6S/c23-16-7-5-14(6-8-16)20(27)24-17-9-10-18-19(11-17)33(31,32)26(22(18)29)12-13-1-3-15(4-2-13)21(28)25-30/h1-11,30H,12H2,(H,24,27)(H,25,28).
What are the key properties of 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide?
4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide has a molecular weight of 469.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-fluorobenzoyl)amino]-1,1,3-trioxo-1,2-benzothiazol-2-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 122186723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).