[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C22H24N2O5S — CID 135889373

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H24N2O5S/c1-3-15-9-10-16(4-2)18(13-15)19(25)14-29-21(26)11-12-23-22-17-7-5-6-8-20(17)30(27,28)24-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,24)
InChIKeyBHHZNRWLJDSZGH-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.67
Rot. Bonds8

About [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135889373) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135889373
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H24N2O5S/c1-3-15-9-10-16(4-2)18(13-15)19(25)14-29-21(26)11-12-23-22-17-7-5-6-8-20(17)30(27,28)24-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,24)
InChIKeyBHHZNRWLJDSZGH-UHFFFAOYSA-N
XLogP2.67
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935017
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583022
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135959710
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135798300
[2-(4-tert-butylanilino)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889385
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135729820
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925637

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135889373) is [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CCc1ccc(CC)c(C(=O)COC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is BHHZNRWLJDSZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-15-9-10-16(4-2)18(13-15)19(25)14-29-21(26)11-12-23-22-17-7-5-6-8-20(17)30(27,28)24-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,24).
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 428.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135889373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).