4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol

C27H20N6O2S — CID 135428409

IUPAC4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol
SMILESCc1ccccc1/N=N/c1ccc(O)cc1/N=C/c1cc(/N=N/c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C27H20N6O2S/c1-17-6-2-3-7-21(17)31-32-22-12-11-20(34)15-24(22)28-16-18-14-19(10-13-25(18)35)30-33-27-29-23-8-4-5-9-26(23)36-27/h2-16,34-35H,1H3/b28-16+,32-31+,33-30+
InChIKeyQOERVMUVRIUGMW-FFNPCXBMSA-N
MW492.56 g/mol
LogP8.60
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol

4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol (PubChem CID 135428409) has the molecular formula C27H20N6O2S and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol
PubChem CID135428409
Molecular FormulaC27H20N6O2S
Molecular Weight492.56 g/mol
Exact Mass492.14
IUPAC Name4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol
SMILESCc1ccccc1/N=N/c1ccc(O)cc1/N=C/c1cc(/N=N/c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C27H20N6O2S/c1-17-6-2-3-7-21(17)31-32-22-12-11-20(34)15-24(22)28-16-18-14-19(10-13-25(18)35)30-33-27-29-23-8-4-5-9-26(23)36-27/h2-16,34-35H,1H3/b28-16+,32-31+,33-30+
InChIKeyQOERVMUVRIUGMW-FFNPCXBMSA-N
XLogP8.60
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 58.60
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
CID 135428392
4-[(2-bromophenyl)diazenyl]-2-[(3,4-dimethylphenyl)iminomethyl]phenol
CID 137242238
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
CID 137059830
2-[[3-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-phenyldiazenylphenol
CID 136823529
2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-6-methylphenol
CID 135810322
2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
CID 136723394
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
4-methyl-2-[(2-methylphenyl)iminomethyl]phenol
CID 136675822
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 671061
2-[5-(1,3-benzothiazol-2-yldiazenyl)-2-hydroxyphenyl]-3-[2-[(4-bromophenyl)diazenyl]-5-hydroxyphenyl]-1,3-thiazolidin-4-one
CID 135428445
4-[(3-bromophenyl)diazenyl]-2-[(E)-(4,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
CID 135504179

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol (CID 135428409) is 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol is Cc1ccccc1/N=N/c1ccc(O)cc1/N=C/c1cc(/N=N/c2nc3ccccc3s2)ccc1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol?
The InChIKey is QOERVMUVRIUGMW-FFNPCXBMSA-N. The full InChI is InChI=1S/C27H20N6O2S/c1-17-6-2-3-7-21(17)31-32-22-12-11-20(34)15-24(22)28-16-18-14-19(10-13-25(18)35)30-33-27-29-23-8-4-5-9-26(23)36-27/h2-16,34-35H,1H3/b28-16+,32-31+,33-30+.
What are the key properties of 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol?
4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol has a molecular weight of 492.56 g/mol, XLogP of 8.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 135428409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).