4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol

C13H9N5O3S — CID 143874148

IUPAC4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
SMILESNc1ccc(O)c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C13H9N5O3S/c14-7-1-4-12(19)11(5-7)15-16-13-9-6-8(18(20)21)2-3-10(9)17-22-13/h1-6,19H,14H2/b16-15+
InChIKeyJTVNKERCGYNFGX-FOCLMDBBSA-N
MW315.31 g/mol
LogP3.91
Rot. Bonds3

About 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol

4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol (PubChem CID 143874148) has the molecular formula C13H9N5O3S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol.

Molecular Properties

Compound Name4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
PubChem CID143874148
Molecular FormulaC13H9N5O3S
Molecular Weight315.31 g/mol
Exact Mass315.04
IUPAC Name4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol
SMILESNc1ccc(O)c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C13H9N5O3S/c14-7-1-4-12(19)11(5-7)15-16-13-9-6-8(18(20)21)2-3-10(9)17-22-13/h1-6,19H,14H2/b16-15+
InChIKeyJTVNKERCGYNFGX-FOCLMDBBSA-N
XLogP3.91
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 20606893
N-[5-(dimethylamino)-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]acetamide
CID 12598914
2-[4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 59730715
2-[N,3-diethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]ethanol
CID 162487960
(4-butan-2-ylphenyl)-(5-nitro-2,1-benzothiazol-3-yl)diazene
CID 18716010
N-benzyl-N-ethyl-3-methyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]aniline
CID 15404927
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
N-(4-chlorophenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731060
N-(4-chloro-2-methylphenyl)-3-hydroxy-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]naphthalene-2-carboxamide
CID 136731061
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
2-(methylideneamino)-4-nitrophenol
CID 153394573
N-[5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenyl]propanamide
CID 59434935

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol?
The IUPAC name of 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol (CID 143874148) is 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol.
What is the SMILES notation for 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol?
The canonical SMILES for 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol is Nc1ccc(O)c(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol?
The InChIKey is JTVNKERCGYNFGX-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H9N5O3S/c14-7-1-4-12(19)11(5-7)15-16-13-9-6-8(18(20)21)2-3-10(9)17-22-13/h1-6,19H,14H2/b16-15+.
What are the key properties of 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol?
4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol has a molecular weight of 315.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]phenol is sourced from PubChem (CID 143874148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).