5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol

C16H9N5O3S — CID 136912409

IUPAC5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc2sc(/N=N/c3ccc(O)c4ncccc34)nc2c1
InChIInChI=1S/C16H9N5O3S/c22-13-5-4-11(10-2-1-7-17-15(10)13)19-20-16-18-12-8-9(21(23)24)3-6-14(12)25-16/h1-8,22H/b20-19+
InChIKeyNGZJCPLYOMBGTB-FMQUCBEESA-N
MW351.35 g/mol
LogP4.87
Rot. Bonds3

About 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol

5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol (PubChem CID 136912409) has the molecular formula C16H9N5O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
PubChem CID136912409
Molecular FormulaC16H9N5O3S
Molecular Weight351.35 g/mol
Exact Mass351.04
IUPAC Name5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
SMILESO=[N+]([O-])c1ccc2sc(/N=N/c3ccc(O)c4ncccc34)nc2c1
InChIInChI=1S/C16H9N5O3S/c22-13-5-4-11(10-2-1-7-17-15(10)13)19-20-16-18-12-8-9(21(23)24)3-6-14(12)25-16/h1-8,22H/b20-19+
InChIKeyNGZJCPLYOMBGTB-FMQUCBEESA-N
XLogP4.87
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
CID 101494217
5-[(5-nitrobenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155541564
4-[(2,4-dinitrophenyl)diazenyl]naphthalene-1,8-diol
CID 3094136
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
5-[(4-sulfanylphenyl)diazenyl]quinolin-8-ol
CID 136791378
N,N-dimethyl-N'-(5-nitro-1,3-benzothiazol-2-yl)methanimidamide
CID 121215620
5-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)diazenyl]quinolin-8-ol
CID 137235399
2-[(8-aminoquinolin-5-yl)diazenyl]-3,5-dinitrobenzonitrile
CID 71326871
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
[2-chloro-4-[(8-hydroxyquinolin-5-yl)diazenyl]phenyl] thiocyanate
CID 589164
formaldehyde;bis(7-nitroquinoline)
CID 174420238
benzene;5-nitroquinolin-8-ol;ruthenium(2+);chloride
CID 51353266

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol?
The IUPAC name of 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol (CID 136912409) is 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol.
What is the SMILES notation for 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol?
The canonical SMILES for 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol is O=[N+]([O-])c1ccc2sc(/N=N/c3ccc(O)c4ncccc34)nc2c1.
What is the InChIKey of 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol?
The InChIKey is NGZJCPLYOMBGTB-FMQUCBEESA-N. The full InChI is InChI=1S/C16H9N5O3S/c22-13-5-4-11(10-2-1-7-17-15(10)13)19-20-16-18-12-8-9(21(23)24)3-6-14(12)25-16/h1-8,22H/b20-19+.
What are the key properties of 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol?
5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol has a molecular weight of 351.35 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol is sourced from PubChem (CID 136912409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).