4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline

C15H13ClN4S — CID 577406

IUPAC4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C15H13ClN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+
InChIKeyMTVHQZNEVDXDEI-VHEBQXMUSA-N
MW316.82 g/mol
LogP5.43
Rot. Bonds3

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

4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline (PubChem CID 577406) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
PubChem CID577406
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C15H13ClN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+
InChIKeyMTVHQZNEVDXDEI-VHEBQXMUSA-N
XLogP5.43
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.82
LogP ≤ 55.43
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-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
CID 10114905
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
potassium 4-[(Z)-N-(6-chloro-1,3-benzothiazol-2-yl)-C-methylcarbonimidoyl]phenolate
CID 23696677
4-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 58828192
[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
CID 89191975
2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide
CID 174165572
N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 20761070

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline (CID 577406) is 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline is CN(C)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
The InChIKey is MTVHQZNEVDXDEI-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H13ClN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+.
What are the key properties of 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline has a molecular weight of 316.82 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 577406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).