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

C15H11N3O7S — CID 122186716

IUPACN-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3S2(=O)=O)cc1
InChIInChI=1S/C15H11N3O7S/c19-14(16-21)10-3-1-9(2-4-10)8-17-15(20)12-6-5-11(18(22)23)7-13(12)26(17,24)25/h1-7,21H,8H2,(H,16,19)
InChIKeyHGBJXMADCVCXHN-UHFFFAOYSA-N
MW377.33 g/mol
LogP1.06
Rot. Bonds4

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

N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide (PubChem CID 122186716) has the molecular formula C15H11N3O7S and a molecular weight of 377.33 g/mol. Its IUPAC name is N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
PubChem CID122186716
Molecular FormulaC15H11N3O7S
Molecular Weight377.33 g/mol
Exact Mass377.03
IUPAC NameN-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
SMILESO=C(NO)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3S2(=O)=O)cc1
InChIInChI=1S/C15H11N3O7S/c19-14(16-21)10-3-1-9(2-4-10)8-17-15(20)12-6-5-11(18(22)23)7-13(12)26(17,24)25/h1-7,21H,8H2,(H,16,19)
InChIKeyHGBJXMADCVCXHN-UHFFFAOYSA-N
XLogP1.06
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[[1,1,3-trioxo-6-[(4-phenylbenzoyl)amino]-1,2-benzothiazol-2-yl]methyl]benzamide
CID 122186720
2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
CID 65443021
2-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 103072296
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185868
2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 82850585
methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 35351253
N-hydroxy-4-[[6-(1,1,3-trioxo-1,2-benzothiazol-2-yl)hexanoylamino]methyl]benzamide
CID 122186715
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide?
The IUPAC name of N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide (CID 122186716) is N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide is O=C(NO)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3S2(=O)=O)cc1.
What is the InChIKey of N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide?
The InChIKey is HGBJXMADCVCXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7S/c19-14(16-21)10-3-1-9(2-4-10)8-17-15(20)12-6-5-11(18(22)23)7-13(12)26(17,24)25/h1-7,21H,8H2,(H,16,19).
What are the key properties of N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide?
N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide has a molecular weight of 377.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 122186716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).