[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

C20H19N3O4S — CID 3881152

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c24-17(22-23-20(26)14-7-2-1-3-8-14)13-27-19(25)12-6-11-18-21-15-9-4-5-10-16(15)28-18/h1-5,7-10H,6,11-13H2,(H,22,24)(H,23,26)
InChIKeyHJRRPPHGNKHNRS-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.62
Rot. Bonds7

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 3881152) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID3881152
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(COC(=O)CCCc1nc2ccccc2s1)NNC(=O)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c24-17(22-23-20(26)14-7-2-1-3-8-14)13-27-19(25)12-6-11-18-21-15-9-4-5-10-16(15)28-18/h1-5,7-10H,6,11-13H2,(H,22,24)(H,23,26)
InChIKeyHJRRPPHGNKHNRS-UHFFFAOYSA-N
XLogP2.62
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2498981
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7906285
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895974
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4643082
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27689131
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896128

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate (CID 3881152) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is O=C(COC(=O)CCCc1nc2ccccc2s1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is HJRRPPHGNKHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-17(22-23-20(26)14-7-2-1-3-8-14)13-27-19(25)12-6-11-18-21-15-9-4-5-10-16(15)28-18/h1-5,7-10H,6,11-13H2,(H,22,24)(H,23,26).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 397.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 3881152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).