ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate

C18H17N3O3S — CID 6062885

IUPACethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-23-17(22)12-24-14-9-7-13(8-10-14)11-19-21-18-20-15-5-3-4-6-16(15)25-18/h3-11H,2,12H2,1H3,(H,20,21)/b19-11-
InChIKeyLJSOKPBELHQGNU-ODLFYWEKSA-N
MW355.42 g/mol
LogP3.68
Rot. Bonds7

About ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate

ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 6062885) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID6062885
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-23-17(22)12-24-14-9-7-13(8-10-14)11-19-21-18-20-15-5-3-4-6-16(15)25-18/h3-11H,2,12H2,1H3,(H,20,21)/b19-11-
InChIKeyLJSOKPBELHQGNU-ODLFYWEKSA-N
XLogP3.68
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.68
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
N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6301261
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3136850
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzoic acid
CID 3146680
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510813
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzonitrile
CID 5099485
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-[(E)-[3,5-dimethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868180
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate (CID 6062885) is ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is LJSOKPBELHQGNU-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-23-17(22)12-24-14-9-7-13(8-10-14)11-19-21-18-20-15-5-3-4-6-16(15)25-18/h3-11H,2,12H2,1H3,(H,20,21)/b19-11-.
What are the key properties of ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate?
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 355.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 6062885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).