4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol

C14H9Cl2N3OS — CID 135630268

IUPAC4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
SMILESOc1c(Cl)cc(/C=N/Nc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C14H9Cl2N3OS/c15-9-5-8(6-10(16)13(9)20)7-17-19-14-18-11-3-1-2-4-12(11)21-14/h1-7,20H,(H,18,19)/b17-7+
InChIKeyUKNRBTLCZIUIKV-REZTVBANSA-N
MW338.22 g/mol
LogP4.75
Rot. Bonds3

About 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol

4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol (PubChem CID 135630268) has the molecular formula C14H9Cl2N3OS and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
PubChem CID135630268
Molecular FormulaC14H9Cl2N3OS
Molecular Weight338.22 g/mol
Exact Mass336.98
IUPAC Name4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol
SMILESOc1c(Cl)cc(/C=N/Nc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C14H9Cl2N3OS/c15-9-5-8(6-10(16)13(9)20)7-17-19-14-18-11-3-1-2-4-12(11)21-14/h1-7,20H,(H,18,19)/b17-7+
InChIKeyUKNRBTLCZIUIKV-REZTVBANSA-N
XLogP4.75
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-ditert-butylphenol
CID 5268843
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol;4-[[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 173032532
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
N-[[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3963202
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol?
The IUPAC name of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol (CID 135630268) is 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol.
What is the SMILES notation for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol?
The canonical SMILES for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol is Oc1c(Cl)cc(/C=N/Nc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol?
The InChIKey is UKNRBTLCZIUIKV-REZTVBANSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS/c15-9-5-8(6-10(16)13(9)20)7-17-19-14-18-11-3-1-2-4-12(11)21-14/h1-7,20H,(H,18,19)/b17-7+.
What are the key properties of 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol?
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol has a molecular weight of 338.22 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorophenol is sourced from PubChem (CID 135630268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).