ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate

C13H15N3O2S — CID 71353880

IUPACethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
SMILESCCOC(=O)CC(C)=NNc1nc2ccccc2s1
InChIInChI=1S/C13H15N3O2S/c1-3-18-12(17)8-9(2)15-16-13-14-10-6-4-5-7-11(10)19-13/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeySFFCBVRQEAXFDB-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.04
Rot. Bonds5

About ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate

ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate (PubChem CID 71353880) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
PubChem CID71353880
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Nameethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
SMILESCCOC(=O)CC(C)=NNc1nc2ccccc2s1
InChIInChI=1S/C13H15N3O2S/c1-3-18-12(17)8-9(2)15-16-13-14-10-6-4-5-7-11(10)19-13/h4-7H,3,8H2,1-2H3,(H,14,16)
InChIKeySFFCBVRQEAXFDB-UHFFFAOYSA-N
XLogP3.04
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
N-[(Z)-4-phenylbutan-2-ylideneamino]-1,3-benzothiazol-2-amine
CID 9017097
N'-(1,3-benzothiazol-2-ylamino)-N-[(2-ethylphenyl)methylidene]ethanimidamide
CID 138517648
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
CID 3270340
ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate
CID 54342719
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
CID 135673260
ethyl (3Z)-3-[acetyl(1,3-benzothiazol-2-yl)hydrazinylidene]-3-(2-methylphenyl)propanoate
CID 19259120
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
ethyl 2-[1,3-benzothiazol-2-yl(ethyl)amino]acetate
CID 62004564
ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 59707819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate (CID 71353880) is ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate is CCOC(=O)CC(C)=NNc1nc2ccccc2s1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate?
The InChIKey is SFFCBVRQEAXFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-18-12(17)8-9(2)15-16-13-14-10-6-4-5-7-11(10)19-13/h4-7H,3,8H2,1-2H3,(H,14,16).
What are the key properties of ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate?
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate has a molecular weight of 277.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate is sourced from PubChem (CID 71353880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).