4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline

C25H17N5O2S — CID 10114905

IUPAC4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1ccc2nc(/N=N/c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C25H17N5O2S/c31-30(32)22-15-16-23-24(17-22)33-25(26-23)28-27-18-11-13-21(14-12-18)29(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17H/b28-27+
InChIKeyGMKAATQEQAGDMI-BYYHNAKLSA-N
MW451.51 g/mol
LogP8.09
Rot. Bonds6

About 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline

4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline (PubChem CID 10114905) has the molecular formula C25H17N5O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
PubChem CID10114905
Molecular FormulaC25H17N5O2S
Molecular Weight451.51 g/mol
Exact Mass451.11
IUPAC Name4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1ccc2nc(/N=N/c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C25H17N5O2S/c31-30(32)22-15-16-23-24(17-22)33-25(26-23)28-27-18-11-13-21(14-12-18)29(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17H/b28-27+
InChIKeyGMKAATQEQAGDMI-BYYHNAKLSA-N
XLogP8.09
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
azulen-1-yl-(6-nitro-1,3-benzothiazol-2-yl)diazene
CID 101494217
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
1-[4-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanone
CID 155455617
6-[ethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]naphthalen-1-yl]amino]hexanoic acid
CID 59611959
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
2-diphenylphosphoryl-6-nitro-1,3-benzothiazole
CID 162407002
(4-nitrophenyl)-phenyldiazene
CID 17222
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 90456989
sodium 6-nitro-1,3-benzothiazole-2-carboxylate
CID 141165139

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline (CID 10114905) is 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline is O=[N+]([O-])c1ccc2nc(/N=N/c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c1.
What is the InChIKey of 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline?
The InChIKey is GMKAATQEQAGDMI-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H17N5O2S/c31-30(32)22-15-16-23-24(17-22)33-25(26-23)28-27-18-11-13-21(14-12-18)29(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17H/b28-27+.
What are the key properties of 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline?
4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline has a molecular weight of 451.51 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline is sourced from PubChem (CID 10114905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).