[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C12H13N3O5S — CID 135766471

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESC[C@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(N)=O
InChIInChI=1S/C12H13N3O5S/c1-7(11(13)17)20-10(16)6-14-12-8-4-2-3-5-9(8)21(18,19)15-12/h2-5,7H,6H2,1H3,(H2,13,17)(H,14,15)/t7-/m0/s1
InChIKeySDRKJQZAQFJGDV-ZETCQYMHSA-N
MW311.32 g/mol
LogP-0.86
Rot. Bonds4

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135766471) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135766471
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESC[C@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(N)=O
InChIInChI=1S/C12H13N3O5S/c1-7(11(13)17)20-10(16)6-14-12-8-4-2-3-5-9(8)21(18,19)15-12/h2-5,7H,6H2,1H3,(H2,13,17)(H,14,15)/t7-/m0/s1
InChIKeySDRKJQZAQFJGDV-ZETCQYMHSA-N
XLogP-0.86
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate 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)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135905546
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766445
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766487
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766481
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
CID 136849669
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135914837
(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135766471) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is C[C@H](OC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is SDRKJQZAQFJGDV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7(11(13)17)20-10(16)6-14-12-8-4-2-3-5-9(8)21(18,19)15-12/h2-5,7H,6H2,1H3,(H2,13,17)(H,14,15)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 311.32 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135766471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).