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

C20H20N2O5S — CID 135756790

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C20H20N2O5S/c1-12-8-9-13(2)16(10-12)17(23)11-27-20(24)14(3)21-19-15-6-4-5-7-18(15)28(25,26)22-19/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZSIODRWKFQOSBX-AWEZNQCLSA-N
MW400.46 g/mol
LogP2.16
Rot. Bonds5

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

[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135756790) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135756790
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCc1ccc(C)c(C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C20H20N2O5S/c1-12-8-9-13(2)16(10-12)17(23)11-27-20(24)14(3)21-19-15-6-4-5-7-18(15)28(25,26)22-19/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZSIODRWKFQOSBX-AWEZNQCLSA-N
XLogP2.16
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702615
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756856
(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135528012
ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate
CID 136755002
[2-(4-butylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135828264
[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135608958
[2-[butyl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702664
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135756790) is [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is ZSIODRWKFQOSBX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12-8-9-13(2)16(10-12)17(23)11-27-20(24)14(3)21-19-15-6-4-5-7-18(15)28(25,26)22-19/h4-10,14H,11H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 400.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135756790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).