2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol

C19H13N3O2S — CID 164706159

IUPAC2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol
SMILESCC#CC#CN(/N=C/c1cc(O)ccc1O)c1nc2ccccc2s1
InChIInChI=1S/C19H13N3O2S/c1-2-3-6-11-22(19-21-16-7-4-5-8-18(16)25-19)20-13-14-12-15(23)9-10-17(14)24/h4-5,7-10,12-13,23-24H,1H3/b20-13+
InChIKeyQWZRPKDNNFTMAS-DEDYPNTBSA-N
MW347.40 g/mol
LogP3.53
Rot. Bonds3

About 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol

2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol (PubChem CID 164706159) has the molecular formula C19H13N3O2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol
PubChem CID164706159
Molecular FormulaC19H13N3O2S
Molecular Weight347.40 g/mol
Exact Mass347.07
IUPAC Name2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol
SMILESCC#CC#CN(/N=C/c1cc(O)ccc1O)c1nc2ccccc2s1
InChIInChI=1S/C19H13N3O2S/c1-2-3-6-11-22(19-21-16-7-4-5-8-18(16)25-19)20-13-14-12-15(23)9-10-17(14)24/h4-5,7-10,12-13,23-24H,1H3/b20-13+
InChIKeyQWZRPKDNNFTMAS-DEDYPNTBSA-N
XLogP3.53
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,3-benzothiazol-2-yl-[(E)-(2,5-dihydroxyphenyl)methylideneamino]amino]acetonitrile
CID 136628632
2-[[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]benzene-1,4-diol
CID 137101434
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
2-[(E)-(dimethylhydrazinylidene)methyl]benzene-1,4-diol
CID 135532292
2-[(E)-[1,3-benzothiazol-2-yl(cyclohexyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenol
CID 137167290
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate
CID 137047670
N-(1,3-benzothiazol-2-yl)-N-(benzylideneamino)acetamide
CID 7543215
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
2-[2-(1,3-benzothiazol-2-yl)ethyliminomethyl]-4-methoxyphenol
CID 135818099
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 129146480
4-(1,3-benzothiazol-2-yldiazenyl)-2-[(5-hydroxy-2-phenyldiazenylphenyl)iminomethyl]phenol
CID 135428392
4-(1,3-benzothiazol-2-yldiazenyl)-2-[[5-hydroxy-2-[(2-methylphenyl)diazenyl]phenyl]iminomethyl]phenol
CID 135428409

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol (CID 164706159) is 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol is CC#CC#CN(/N=C/c1cc(O)ccc1O)c1nc2ccccc2s1.
What is the InChIKey of 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol?
The InChIKey is QWZRPKDNNFTMAS-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H13N3O2S/c1-2-3-6-11-22(19-21-16-7-4-5-8-18(16)25-19)20-13-14-12-15(23)9-10-17(14)24/h4-5,7-10,12-13,23-24H,1H3/b20-13+.
What are the key properties of 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol?
2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol has a molecular weight of 347.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1,3-benzothiazol-2-yl(penta-1,3-diynyl)hydrazinylidene]methyl]benzene-1,4-diol is sourced from PubChem (CID 164706159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).