[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol

C26H28N6O2S — CID 89191975

IUPAC[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
SMILESCCCN(CCC)c1ccc(/N=N/c2nc3ccc(/N=N/c4ccccc4)cc3s2)c(C(O)O)c1
InChIInChI=1S/C26H28N6O2S/c1-3-14-32(15-4-2)20-11-13-22(21(17-20)25(33)34)30-31-26-27-23-12-10-19(16-24(23)35-26)29-28-18-8-6-5-7-9-18/h5-13,16-17,25,33-34H,3-4,14-15H2,1-2H3/b29-28+,31-30+
InChIKeyKITIJXZHOPOSIV-DUJDKOHPSA-N
MW488.62 g/mol
LogP7.74
Rot. Bonds10

About [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol

[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol (PubChem CID 89191975) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol.

Molecular Properties

Compound Name[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
PubChem CID89191975
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol
SMILESCCCN(CCC)c1ccc(/N=N/c2nc3ccc(/N=N/c4ccccc4)cc3s2)c(C(O)O)c1
InChIInChI=1S/C26H28N6O2S/c1-3-14-32(15-4-2)20-11-13-22(21(17-20)25(33)34)30-31-26-27-23-12-10-19(16-24(23)35-26)29-28-18-8-6-5-7-9-18/h5-13,16-17,25,33-34H,3-4,14-15H2,1-2H3/b29-28+,31-30+
InChIKeyKITIJXZHOPOSIV-DUJDKOHPSA-N
XLogP7.74
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
CID 18737351
4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
CID 135428392
2-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 136797804
4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-N-methylaniline
CID 163643929
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline
CID 14205078
4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]-N,N-diphenylaniline
CID 10114905
4-[[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
CID 168747254
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
N-(2-chloroethyl)-N-ethyl-3-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]aniline
CID 71439054
5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
CID 102122000
3-[N-methyl-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanoic acid
CID 59611981

Frequently Asked Questions

What is the IUPAC name of [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol?
The IUPAC name of [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol (CID 89191975) is [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol.
What is the SMILES notation for [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol?
The canonical SMILES for [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol is CCCN(CCC)c1ccc(/N=N/c2nc3ccc(/N=N/c4ccccc4)cc3s2)c(C(O)O)c1.
What is the InChIKey of [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol?
The InChIKey is KITIJXZHOPOSIV-DUJDKOHPSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-3-14-32(15-4-2)20-11-13-22(21(17-20)25(33)34)30-31-26-27-23-12-10-19(16-24(23)35-26)29-28-18-8-6-5-7-9-18/h5-13,16-17,25,33-34H,3-4,14-15H2,1-2H3/b29-28+,31-30+.
What are the key properties of [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol?
[5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol has a molecular weight of 488.62 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dipropylamino)-2-[(6-phenyldiazenyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]methanediol is sourced from PubChem (CID 89191975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).