ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate

C13H11N3O3S — CID 166628427

IUPACethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C13H11N3O3S/c1-2-18-12(17)8-19-16-10(7-14)13-15-9-5-3-4-6-11(9)20-13/h3-6H,2,8H2,1H3/b16-10+
InChIKeyWGGHKCUFOUCLLI-MHWRWJLKSA-N
MW289.32 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate

ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate (PubChem CID 166628427) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
PubChem CID166628427
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Nameethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate
SMILESCCOC(=O)CO/N=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C13H11N3O3S/c1-2-18-12(17)8-19-16-10(7-14)13-15-9-5-3-4-6-11(9)20-13/h3-6H,2,8H2,1H3/b16-10+
InChIKeyWGGHKCUFOUCLLI-MHWRWJLKSA-N
XLogP2.10
TPSA84.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
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

[[1,3-benzothiazol-2-yl(cyano)methylidene]amino] 2-naphthalen-1-ylacetate
CID 2311133
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile
CID 686137
2-(1,3-benzothiazol-2-yl)-2-hydroxyiminoacetonitrile;silver
CID 3496082
ethyl 2-[[benzenesulfonyl(cyano)methylidene]amino]oxyacetate
CID 169099140
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
(2Z)-N-(4-hydroxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 136676135
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate (CID 166628427) is ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate is CCOC(=O)CO/N=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate?
The InChIKey is WGGHKCUFOUCLLI-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-2-18-12(17)8-19-16-10(7-14)13-15-9-5-3-4-6-11(9)20-13/h3-6H,2,8H2,1H3/b16-10+.
What are the key properties of ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate?
ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate has a molecular weight of 289.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[1,3-benzothiazol-2-yl(cyano)methylidene]amino]oxyacetate is sourced from PubChem (CID 166628427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).