2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol

C24H17N5OS — CID 137059830

IUPAC2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
SMILESOc1ccc(/N=N/c2cccc3ccccc23)cc1/C=N\Nc1nc2ccccc2s1
InChIInChI=1S/C24H17N5OS/c30-22-13-12-18(27-28-20-10-5-7-16-6-1-2-8-19(16)20)14-17(22)15-25-29-24-26-21-9-3-4-11-23(21)31-24/h1-15,30H,(H,26,29)/b25-15-,28-27+
InChIKeyPMDSVQXVASUUMR-IOMOAXKRSA-N
MW423.50 g/mol
LogP7.02
Rot. Bonds5

About 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol

2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol (PubChem CID 137059830) has the molecular formula C24H17N5OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol.

Molecular Properties

Compound Name2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
PubChem CID137059830
Molecular FormulaC24H17N5OS
Molecular Weight423.50 g/mol
Exact Mass423.12
IUPAC Name2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol
SMILESOc1ccc(/N=N/c2cccc3ccccc23)cc1/C=N\Nc1nc2ccccc2s1
InChIInChI=1S/C24H17N5OS/c30-22-13-12-18(27-28-20-10-5-7-16-6-1-2-8-19(16)20)14-17(22)15-25-29-24-26-21-9-3-4-11-23(21)31-24/h1-15,30H,(H,26,29)/b25-15-,28-27+
InChIKeyPMDSVQXVASUUMR-IOMOAXKRSA-N
XLogP7.02
TPSA82.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 136691106
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
4-amino-N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]benzamide
CID 135464584
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
CID 135630268
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol?
The IUPAC name of 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol (CID 137059830) is 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol.
What is the SMILES notation for 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol?
The canonical SMILES for 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol is Oc1ccc(/N=N/c2cccc3ccccc23)cc1/C=N\Nc1nc2ccccc2s1.
What is the InChIKey of 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol?
The InChIKey is PMDSVQXVASUUMR-IOMOAXKRSA-N. The full InChI is InChI=1S/C24H17N5OS/c30-22-13-12-18(27-28-20-10-5-7-16-6-1-2-8-19(16)20)14-17(22)15-25-29-24-26-21-9-3-4-11-23(21)31-24/h1-15,30H,(H,26,29)/b25-15-,28-27+.
What are the key properties of 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol?
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol has a molecular weight of 423.50 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(naphthalen-1-yldiazenyl)phenol is sourced from PubChem (CID 137059830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).