azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene

C17H10N4O2S — CID 101494217

IUPACazulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
SMILESO=[N+]([O-])c1ccc2nc(/N=N/c3ccc4cccccc3-4)sc2c1
InChIInChI=1S/C17H10N4O2S/c22-21(23)12-7-9-15-16(10-12)24-17(18-15)20-19-14-8-6-11-4-2-1-3-5-13(11)14/h1-10H/b20-19+
InChIKeyRKARJPFABMNDDU-FMQUCBEESA-N
MW334.36 g/mol
LogP5.72
Rot. Bonds3

About azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene

azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene (PubChem CID 101494217) has the molecular formula C17H10N4O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene.

Molecular Properties

Compound Nameazulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
PubChem CID101494217
Molecular FormulaC17H10N4O2S
Molecular Weight334.36 g/mol
Exact Mass334.05
IUPAC Nameazulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
SMILESO=[N+]([O-])c1ccc2nc(/N=N/c3ccc4cccccc3-4)sc2c1
InChIInChI=1S/C17H10N4O2S/c22-21(23)12-7-9-15-16(10-12)24-17(18-15)20-19-14-8-6-11-4-2-1-3-5-13(11)14/h1-10H/b20-19+
InChIKeyRKARJPFABMNDDU-FMQUCBEESA-N
XLogP5.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.36
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
CID 10114905
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
CID 166555407
CID 166555407
2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
CID 162407002
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
5-[(5-nitro-1,3-benzothiazol-2-yl)diazenyl]quinolin-8-ol
CID 136912409
6-nitro-1,3-benzothiazole-2-carbaldehyde
CID 20510506
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
1-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanone
CID 155455617

Frequently Asked Questions

What is the IUPAC name of azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene?
The IUPAC name of azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene (CID 101494217) is azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene.
What is the SMILES notation for azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene?
The canonical SMILES for azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene is O=[N+]([O-])c1ccc2nc(/N=N/c3ccc4cccccc3-4)sc2c1.
What is the InChIKey of azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene?
The InChIKey is RKARJPFABMNDDU-FMQUCBEESA-N. The full InChI is InChI=1S/C17H10N4O2S/c22-21(23)12-7-9-15-16(10-12)24-17(18-15)20-19-14-8-6-11-4-2-1-3-5-13(11)14/h1-10H/b20-19+.
What are the key properties of azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene?
azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene has a molecular weight of 334.36 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene is sourced from PubChem (CID 101494217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).