4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid

C11H12N2O5S — CID 79875264

IUPAC4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
SMILESCC1(C)C(=O)N(c2cc(N)ccc2C(=O)O)S1(=O)=O
InChIInChI=1S/C11H12N2O5S/c1-11(2)10(16)13(19(11,17)18)8-5-6(12)3-4-7(8)9(14)15/h3-5H,12H2,1-2H3,(H,14,15)
InChIKeySTKJHKCMNKKLIL-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.42
Rot. Bonds2

About 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid

4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid (PubChem CID 79875264) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
PubChem CID79875264
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid
SMILESCC1(C)C(=O)N(c2cc(N)ccc2C(=O)O)S1(=O)=O
InChIInChI=1S/C11H12N2O5S/c1-11(2)10(16)13(19(11,17)18)8-5-6(12)3-4-7(8)9(14)15/h3-5H,12H2,1-2H3,(H,14,15)
InChIKeySTKJHKCMNKKLIL-UHFFFAOYSA-N
XLogP0.42
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
The IUPAC name of 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid (CID 79875264) is 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid is CC1(C)C(=O)N(c2cc(N)ccc2C(=O)O)S1(=O)=O.
What is the InChIKey of 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
The InChIKey is STKJHKCMNKKLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-11(2)10(16)13(19(11,17)18)8-5-6(12)3-4-7(8)9(14)15/h3-5H,12H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid?
4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzoic acid is sourced from PubChem (CID 79875264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).