2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol

C17H15N3OS — CID 2863759

IUPAC2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(C=NNc2nc3ccccc3s2)c1O
InChIInChI=1S/C17H15N3OS/c1-2-6-12-7-5-8-13(16(12)21)11-18-20-17-19-14-9-3-4-10-15(14)22-17/h2-5,7-11,21H,1,6H2,(H,19,20)
InChIKeySUUNNFSRBQKOBQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.18
Rot. Bonds5

About 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol

2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol (PubChem CID 2863759) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
PubChem CID2863759
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(C=NNc2nc3ccccc3s2)c1O
InChIInChI=1S/C17H15N3OS/c1-2-6-12-7-5-8-13(16(12)21)11-18-20-17-19-14-9-3-4-10-15(14)22-17/h2-5,7-11,21H,1,6H2,(H,19,20)
InChIKeySUUNNFSRBQKOBQ-UHFFFAOYSA-N
XLogP4.18
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135590896
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
2-[[(2-hydroxyphenyl)methylhydrazinylidene]methyl]-6-prop-2-enylphenol
CID 137185570
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]-2,6-dichlorophenol
CID 135630268
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745893
2-[(Z)-[(4-methoxyphenyl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136919154

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol (CID 2863759) is 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol is C=CCc1cccc(C=NNc2nc3ccccc3s2)c1O.
What is the InChIKey of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol?
The InChIKey is SUUNNFSRBQKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-2-6-12-7-5-8-13(16(12)21)11-18-20-17-19-14-9-3-4-10-15(14)22-17/h2-5,7-11,21H,1,6H2,(H,19,20).
What are the key properties of 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol?
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol has a molecular weight of 309.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 2863759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).