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

C13H16N2O4S — CID 135457768

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-8(2)11(13(16)17)14-12-9-6-4-5-7-10(9)20(18,19)15-12/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLKZYYAIUVDNNSB-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.22
Rot. Bonds4

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid (PubChem CID 135457768) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid
PubChem CID135457768
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid
SMILESCCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C13H16N2O4S/c1-3-8(2)11(13(16)17)14-12-9-6-4-5-7-10(9)20(18,19)15-12/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLKZYYAIUVDNNSB-UHFFFAOYSA-N
XLogP1.22
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid (CID 135457768) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid is CCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid?
The InChIKey is LKZYYAIUVDNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-8(2)11(13(16)17)14-12-9-6-4-5-7-10(9)20(18,19)15-12/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoic acid is sourced from PubChem (CID 135457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).