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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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).