2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate

C16H12N3O3S- — CID 7997533

IUPAC2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N\Nc1nc2ccccc2s1
InChIInChI=1S/C16H13N3O3S/c20-15(21)10-22-13-7-3-1-5-11(13)9-17-19-16-18-12-6-2-4-8-14(12)23-16/h1-9H,10H2,(H,18,19)(H,20,21)/p-1/b17-9-
InChIKeyFZVXHVXXVOSJIZ-MFOYZWKCSA-M
MW326.36 g/mol
LogP1.87
Rot. Bonds6

About 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate

2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 7997533) has the molecular formula C16H12N3O3S- and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID7997533
Molecular FormulaC16H12N3O3S-
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N\Nc1nc2ccccc2s1
InChIInChI=1S/C16H13N3O3S/c20-15(21)10-22-13-7-3-1-5-11(13)9-17-19-16-18-12-6-2-4-8-14(12)23-16/h1-9H,10H2,(H,18,19)(H,20,21)/p-1/b17-9-
InChIKeyFZVXHVXXVOSJIZ-MFOYZWKCSA-M
XLogP1.87
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
2-[2-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7640513
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 126225136
4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dichlorobenzene-1,3-diol
CID 136787260
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-prop-2-enylphenol
CID 2863759
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 2306178
2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 7612956
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate (CID 7997533) is 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate is O=C([O-])COc1ccccc1/C=N\Nc1nc2ccccc2s1.
What is the InChIKey of 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is FZVXHVXXVOSJIZ-MFOYZWKCSA-M. The full InChI is InChI=1S/C16H13N3O3S/c20-15(21)10-22-13-7-3-1-5-11(13)9-17-19-16-18-12-6-2-4-8-14(12)23-16/h1-9H,10H2,(H,18,19)(H,20,21)/p-1/b17-9-.
What are the key properties of 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 326.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 7997533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).