2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol

C22H19N3O2S — CID 135618877

IUPAC2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/N=c2\sc3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C22H19N3O2S/c1-27-18-11-12-20(26)17(13-18)14-23-24-22-25(15-16-7-3-2-4-8-16)19-9-5-6-10-21(19)28-22/h2-14,26H,15H2,1H3/b23-14+,24-22-
InChIKeyITDOZFUMUSVKSE-BISWJPHYSA-N
MW389.48 g/mol
LogP4.40
Rot. Bonds5

About 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol

2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol (PubChem CID 135618877) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol
PubChem CID135618877
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/N=c2\sc3ccccc3n2Cc2ccccc2)c1
InChIInChI=1S/C22H19N3O2S/c1-27-18-11-12-20(26)17(13-18)14-23-24-22-25(15-16-7-3-2-4-8-16)19-9-5-6-10-21(19)28-22/h2-14,26H,15H2,1H3/b23-14+,24-22-
InChIKeyITDOZFUMUSVKSE-BISWJPHYSA-N
XLogP4.40
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-methoxy-2-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136680668
2-[(E)-[(E)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135642956
(E)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6898370
4-[(Z)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
CID 171978648
4-[(E)-[(Z)-(3-benzyl-6-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-6-nitrobenzene-1,3-diol
CID 135588529
(Z)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6897805
4-bromo-2-[(E)-[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135601226
(Z)-3-benzyl-6-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-imine
CID 7312942
3-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 136802312
[(2S)-1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135758068
2-[(3-chlorophenyl)methyliminomethyl]-4-methoxyphenol
CID 135595429
2-methoxy-6-[(E)-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135852448

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol?
The IUPAC name of 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol (CID 135618877) is 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol is COc1ccc(O)c(/C=N/N=c2\sc3ccccc3n2Cc2ccccc2)c1.
What is the InChIKey of 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol?
The InChIKey is ITDOZFUMUSVKSE-BISWJPHYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-27-18-11-12-20(26)17(13-18)14-23-24-22-25(15-16-7-3-2-4-8-16)19-9-5-6-10-21(19)28-22/h2-14,26H,15H2,1H3/b23-14+,24-22-.
What are the key properties of 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol?
2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol has a molecular weight of 389.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(Z)-(3-benzyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-4-methoxyphenol is sourced from PubChem (CID 135618877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).