ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate

C21H21N3O7S — CID 136755002

IUPACethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H21N3O7S/c1-3-30-21(27)14-8-4-6-10-16(14)23-18(25)12-31-20(26)13(2)22-19-15-9-5-7-11-17(15)32(28,29)24-19/h4-11,13H,3,12H2,1-2H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyGXYUYIRQDFRJCE-ZDUSSCGKSA-N
MW459.48 g/mol
LogP1.47
Rot. Bonds7

About ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate (PubChem CID 136755002) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate
PubChem CID136755002
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Nameethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H21N3O7S/c1-3-30-21(27)14-8-4-6-10-16(14)23-18(25)12-31-20(26)13(2)22-19-15-9-5-7-11-17(15)32(28,29)24-19/h4-11,13H,3,12H2,1-2H3,(H,22,24)(H,23,25)/t13-/m0/s1
InChIKeyGXYUYIRQDFRJCE-ZDUSSCGKSA-N
XLogP1.47
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 136811663
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756856
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135447658
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756843
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756826
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935668
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702670
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756840

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate (CID 136755002) is ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate?
The InChIKey is GXYUYIRQDFRJCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-3-30-21(27)14-8-4-6-10-16(14)23-18(25)12-31-20(26)13(2)22-19-15-9-5-7-11-17(15)32(28,29)24-19/h4-11,13H,3,12H2,1-2H3,(H,22,24)(H,23,25)/t13-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate has a molecular weight of 459.48 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 136755002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).