ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate

C17H21N5O3S — CID 9030687

IUPACethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)CNc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N5O3S/c1-2-25-17(24)22-9-7-12(8-10-22)20-21-15(23)11-18-16-19-13-5-3-4-6-14(13)26-16/h3-6H,2,7-11H2,1H3,(H,18,19)(H,21,23)
InChIKeyBBKBQYVMUQGUEM-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.43
Rot. Bonds5

About ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate

ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate (PubChem CID 9030687) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate
PubChem CID9030687
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Nameethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NNC(=O)CNc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H21N5O3S/c1-2-25-17(24)22-9-7-12(8-10-22)20-21-15(23)11-18-16-19-13-5-3-4-6-14(13)26-16/h3-6H,2,7-11H2,1H3,(H,18,19)(H,21,23)
InChIKeyBBKBQYVMUQGUEM-UHFFFAOYSA-N
XLogP2.43
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
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-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
CID 9030710
ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
CID 96578679
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
ethyl 4-(carbamoylhydrazinylidene)piperidine-1-carboxylate
CID 3915088
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-thiophen-2-ylpropylideneamino]acetamide
CID 9031058
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
CID 9030880
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 4-(pyridine-4-carbonylhydrazinylidene)piperidine-1-carboxylate
CID 5236956
2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate (CID 9030687) is ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NNC(=O)CNc2nc3ccccc3s2)CC1.
What is the InChIKey of ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate?
The InChIKey is BBKBQYVMUQGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-25-17(24)22-9-7-12(8-10-22)20-21-15(23)11-18-16-19-13-5-3-4-6-14(13)26-16/h3-6H,2,7-11H2,1H3,(H,18,19)(H,21,23).
What are the key properties of ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate?
ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 9030687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).