2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid

C11H11N3O5S — CID 135952298

IUPAC2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H11N3O5S/c15-9(12-6-10(16)17)5-13-11-7-3-1-2-4-8(7)20(18,19)14-11/h1-4H,5-6H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyKBRJYCAYZDNPCC-UHFFFAOYSA-N
MW297.29 g/mol
LogP-1.07
Rot. Bonds4

About 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid

2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid (PubChem CID 135952298) has the molecular formula C11H11N3O5S and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
PubChem CID135952298
Molecular FormulaC11H11N3O5S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H11N3O5S/c15-9(12-6-10(16)17)5-13-11-7-3-1-2-4-8(7)20(18,19)14-11/h1-4H,5-6H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyKBRJYCAYZDNPCC-UHFFFAOYSA-N
XLogP-1.07
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
CID 135953904
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
CID 137081397
3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
CID 136929273
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135618471
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid (CID 135952298) is 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid?
The InChIKey is KBRJYCAYZDNPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S/c15-9(12-6-10(16)17)5-13-11-7-3-1-2-4-8(7)20(18,19)14-11/h1-4H,5-6H2,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid?
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid has a molecular weight of 297.29 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 135952298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).