[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate

C15H19N3O5S2 — CID 135736564

IUPAC[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
SMILESCNC(=O)COC(=O)[C@@H](CCSC)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19N3O5S2/c1-16-13(19)9-23-15(20)11(7-8-24-2)17-14-10-5-3-4-6-12(10)25(21,22)18-14/h3-6,11H,7-9H2,1-2H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyOIUUTAWFEUBICM-LLVKDONJSA-N
MW385.47 g/mol
LogP0.14
Rot. Bonds7

About [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate

[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate (PubChem CID 135736564) has the molecular formula C15H19N3O5S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
PubChem CID135736564
Molecular FormulaC15H19N3O5S2
Molecular Weight385.47 g/mol
Exact Mass385.08
IUPAC Name[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
SMILESCNC(=O)COC(=O)[C@@H](CCSC)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H19N3O5S2/c1-16-13(19)9-23-15(20)11(7-8-24-2)17-14-10-5-3-4-6-12(10)25(21,22)18-14/h3-6,11H,7-9H2,1-2H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyOIUUTAWFEUBICM-LLVKDONJSA-N
XLogP0.14
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate 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

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736574
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-prop-2-ynylbutanamide
CID 135711276
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 136793239
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 136699000
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 135687294
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide
CID 135728933
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756826
[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate (CID 135736564) is [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate is CNC(=O)COC(=O)[C@@H](CCSC)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
The InChIKey is OIUUTAWFEUBICM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O5S2/c1-16-13(19)9-23-15(20)11(7-8-24-2)17-14-10-5-3-4-6-12(10)25(21,22)18-14/h3-6,11H,7-9H2,1-2H3,(H,16,19)(H,17,18)/t11-/m1/s1.
What are the key properties of [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate?
[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate has a molecular weight of 385.47 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 135736564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).