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

C13H15N3O5S — CID 136929273

IUPAC3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15N3O5S/c1-16(7-6-12(18)19)11(17)8-14-13-9-4-2-3-5-10(9)22(20,21)15-13/h2-5H,6-8H2,1H3,(H,14,15)(H,18,19)
InChIKeySAAKAEAAEUAGFY-UHFFFAOYSA-N
MW325.35 g/mol
LogP-0.34
Rot. Bonds5

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

3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid (PubChem CID 136929273) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
PubChem CID136929273
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H15N3O5S/c1-16(7-6-12(18)19)11(17)8-14-13-9-4-2-3-5-10(9)22(20,21)15-13/h2-5H,6-8H2,1H3,(H,14,15)(H,18,19)
InChIKeySAAKAEAAEUAGFY-UHFFFAOYSA-N
XLogP-0.34
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid (CID 136929273) is 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid?
The InChIKey is SAAKAEAAEUAGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-16(7-6-12(18)19)11(17)8-14-13-9-4-2-3-5-10(9)22(20,21)15-13/h2-5H,6-8H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid?
3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid has a molecular weight of 325.35 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 136929273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).