[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate

C17H23N3O5S — CID 135757071

IUPAC[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C17H23N3O5S/c1-5-11(2)15(17(22)25-10-14(21)20(3)4)18-16-12-8-6-7-9-13(12)26(23,24)19-16/h6-9,11,15H,5,10H2,1-4H3,(H,18,19)/t11-,15-/m0/s1
InChIKeyLVCBEEGFIHAJGY-NHYWBVRUSA-N
MW381.45 g/mol
LogP0.77
Rot. Bonds6

About [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate

[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate (PubChem CID 135757071) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
PubChem CID135757071
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N(C)C
InChIInChI=1S/C17H23N3O5S/c1-5-11(2)15(17(22)25-10-14(21)20(3)4)18-16-12-8-6-7-9-13(12)26(23,24)19-16/h6-9,11,15H,5,10H2,1-4H3,(H,18,19)/t11-,15-/m0/s1
InChIKeyLVCBEEGFIHAJGY-NHYWBVRUSA-N
XLogP0.77
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.77
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-amino-2-oxoethyl) (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135597948
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135608958
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
[2-[butyl(ethyl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702664
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135798303
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828
N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
CID 135795961

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate (CID 135757071) is [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?
The InChIKey is LVCBEEGFIHAJGY-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-5-11(2)15(17(22)25-10-14(21)20(3)4)18-16-12-8-6-7-9-13(12)26(23,24)19-16/h6-9,11,15H,5,10H2,1-4H3,(H,18,19)/t11-,15-/m0/s1.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate?
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate has a molecular weight of 381.45 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate is sourced from PubChem (CID 135757071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).