3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid

C12H12N2O3S — CID 114002723

IUPAC3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C12H12N2O3S/c1-12(2,11(16)17)10(15)14-7-3-4-8-9(5-7)18-6-13-8/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyXDWZZMVOMOBZSL-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.35
Rot. Bonds3

About 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid

3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 114002723) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID114002723
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C12H12N2O3S/c1-12(2,11(16)17)10(15)14-7-3-4-8-9(5-7)18-6-13-8/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyXDWZZMVOMOBZSL-UHFFFAOYSA-N
XLogP2.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003187
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpentanamide;hydrochloride
CID 119734502
2-[(1,3-benzothiazol-6-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107806076
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
N-(1,3-benzothiazol-6-yl)-2-(methylamino)propanamide
CID 107805211
N-(1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 2337792
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
3-(1,3-benzothiazol-6-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107802901
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid (CID 114002723) is 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XDWZZMVOMOBZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-12(2,11(16)17)10(15)14-7-3-4-8-9(5-7)18-6-13-8/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid?
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 114002723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).