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

C11H12N2O4S — CID 135399643

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
SMILESCC(C)(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-11(2,10(14)15)12-9-7-5-3-4-6-8(7)18(16,17)13-9/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyNULMNTIOYXLIQK-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.59
Rot. Bonds2

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid (PubChem CID 135399643) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
PubChem CID135399643
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
SMILESCC(C)(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C11H12N2O4S/c1-11(2,10(14)15)12-9-7-5-3-4-6-8(7)18(16,17)13-9/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyNULMNTIOYXLIQK-UHFFFAOYSA-N
XLogP0.59
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-hydroxypropanamide
CID 136849669
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid (CID 135399643) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid is CC(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]-2-methylpropanoic acid?
The InChIKey is NULMNTIOYXLIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-11(2,10(14)15)12-9-7-5-3-4-6-8(7)18(16,17)13-9/h3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 0.59, 2 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]-2-methylpropanoic acid is sourced from PubChem (CID 135399643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).