4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline

C16H16N4S — CID 163643929

IUPAC4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
SMILESCCN(C)c1ccc(/N=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N4S/c1-3-20(2)13-10-8-12(9-11-13)18-19-16-17-14-6-4-5-7-15(14)21-16/h4-11H,3H2,1-2H3/b19-18+
InChIKeyIGQIYAMRZAQIEL-VHEBQXMUSA-N
MW296.40 g/mol
LogP5.17
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline

4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline (PubChem CID 163643929) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
PubChem CID163643929
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
SMILESCCN(C)c1ccc(/N=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N4S/c1-3-20(2)13-10-8-12(9-11-13)18-19-16-17-14-6-4-5-7-15(14)21-16/h4-11H,3H2,1-2H3/b19-18+
InChIKeyIGQIYAMRZAQIEL-VHEBQXMUSA-N
XLogP5.17
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
ethyl-[4-([1,3]thiazolo[5,4-c]pyridin-2-yldiazenyl)phenyl]cyanamide
CID 86249762
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
CID 10114905
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
CID 135436607
N-ethyl-N-methyl-4-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]aniline
CID 118284525
[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
CID 89191975
3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
CID 152909800
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline (CID 163643929) is 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline is CCN(C)c1ccc(/N=N/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline?
The InChIKey is IGQIYAMRZAQIEL-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H16N4S/c1-3-20(2)13-10-8-12(9-11-13)18-19-16-17-14-6-4-5-7-15(14)21-16/h4-11H,3H2,1-2H3/b19-18+.
What are the key properties of 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline?
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline has a molecular weight of 296.40 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline is sourced from PubChem (CID 163643929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).