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

C23H19N3O6S — CID 122186724

IUPACN-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
SMILESO=C(Cc1ccccc1)Nc1ccc2c(c1)S(=O)(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIInChI=1S/C23H19N3O6S/c27-21(12-15-4-2-1-3-5-15)24-18-10-11-19-20(13-18)33(31,32)26(23(19)29)14-16-6-8-17(9-7-16)22(28)25-30/h1-11,13,30H,12,14H2,(H,24,27)(H,25,28)
InChIKeyXMNXGWBKMPGZIN-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.33
Rot. Bonds6

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

N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide (PubChem CID 122186724) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
PubChem CID122186724
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC NameN-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
SMILESO=C(Cc1ccccc1)Nc1ccc2c(c1)S(=O)(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O
InChIInChI=1S/C23H19N3O6S/c27-21(12-15-4-2-1-3-5-15)24-18-10-11-19-20(13-18)33(31,32)26(23(19)29)14-16-6-8-17(9-7-16)22(28)25-30/h1-11,13,30H,12,14H2,(H,24,27)(H,25,28)
InChIKeyXMNXGWBKMPGZIN-UHFFFAOYSA-N
XLogP2.33
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.33
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
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-isopropenylphenyl)propanamide
CID 1003709
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 4875218
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 677934
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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide (CID 122186724) is N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide is O=C(Cc1ccccc1)Nc1ccc2c(c1)S(=O)(=O)N(Cc1ccc(C(=O)NO)cc1)C2=O.
What is the InChIKey of N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?
The InChIKey is XMNXGWBKMPGZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c27-21(12-15-4-2-1-3-5-15)24-18-10-11-19-20(13-18)33(31,32)26(23(19)29)14-16-6-8-17(9-7-16)22(28)25-30/h1-11,13,30H,12,14H2,(H,24,27)(H,25,28).
What are the key properties of N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide?
N-hydroxy-4-[[1,1,3-trioxo-6-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide has a molecular weight of 465.49 g/mol, XLogP of 2.33, 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-[(2-phenylacetyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 122186724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).