4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline

C25H26N6S — CID 168747254

IUPAC4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3nc4cc(C)c(C)cc4s3)cc2)cc1
InChIInChI=1S/C25H26N6S/c1-5-31(6-2)22-13-11-21(12-14-22)28-27-19-7-9-20(10-8-19)29-30-25-26-23-15-17(3)18(4)16-24(23)32-25/h7-16H,5-6H2,1-4H3/b28-27+,30-29+
InChIKeyUMVDNPTWFIJLHS-XOXGWFOHSA-N
MW442.59 g/mol
LogP8.59
Rot. Bonds7

About 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline

4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline (PubChem CID 168747254) has the molecular formula C25H26N6S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
PubChem CID168747254
Molecular FormulaC25H26N6S
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3nc4cc(C)c(C)cc4s3)cc2)cc1
InChIInChI=1S/C25H26N6S/c1-5-31(6-2)22-13-11-21(12-14-22)28-27-19-7-9-20(10-8-19)29-30-25-26-23-15-17(3)18(4)16-24(23)32-25/h7-16H,5-6H2,1-4H3/b28-27+,30-29+
InChIKeyUMVDNPTWFIJLHS-XOXGWFOHSA-N
XLogP8.59
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-(diethylamino)-2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135928970
[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]methanol
CID 170542659
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
N,N-diethyl-4-[[5-[[4-(trifluoromethyl)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]aniline
CID 126494580
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
5-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 166658766
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline
CID 14205078
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
CID 18737351
4-[[5-[[5-[(4-butylphenyl)diazenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]iminomethyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
CID 123508267

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
The IUPAC name of 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline (CID 168747254) is 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3nc4cc(C)c(C)cc4s3)cc2)cc1.
What is the InChIKey of 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
The InChIKey is UMVDNPTWFIJLHS-XOXGWFOHSA-N. The full InChI is InChI=1S/C25H26N6S/c1-5-31(6-2)22-13-11-21(12-14-22)28-27-19-7-9-20(10-8-19)29-30-25-26-23-15-17(3)18(4)16-24(23)32-25/h7-16H,5-6H2,1-4H3/b28-27+,30-29+.
What are the key properties of 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline has a molecular weight of 442.59 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 168747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).