[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C20H25N3O5S — CID 135702652

IUPAC[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCN(C(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21)C1=CCCCC1
InChIInChI=1S/C20H25N3O5S/c1-3-23(15-9-5-4-6-10-15)18(24)13-28-20(25)14(2)21-19-16-11-7-8-12-17(16)29(26,27)22-19/h7-9,11-12,14H,3-6,10,13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyKLMZQTBHYCQDLE-AWEZNQCLSA-N
MW419.50 g/mol
LogP1.96
Rot. Bonds6

About [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135702652) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135702652
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCCN(C(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21)C1=CCCCC1
InChIInChI=1S/C20H25N3O5S/c1-3-23(15-9-5-4-6-10-15)18(24)13-28-20(25)14(2)21-19-16-11-7-8-12-17(16)29(26,27)22-19/h7-9,11-12,14H,3-6,10,13H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyKLMZQTBHYCQDLE-AWEZNQCLSA-N
XLogP1.96
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.96
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-[butyl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702664
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135608958
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790
(4-methylphenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596377
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-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
[(1S)-2-oxocyclohexyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702579

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135702652) is [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CCN(C(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21)C1=CCCCC1.
What is the InChIKey of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is KLMZQTBHYCQDLE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-23(15-9-5-4-6-10-15)18(24)13-28-20(25)14(2)21-19-16-11-7-8-12-17(16)29(26,27)22-19/h7-9,11-12,14H,3-6,10,13H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 419.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135702652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).