4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid

C13H16N2O2S — CID 116999762

IUPAC4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C13H16N2O2S/c1-13(2,7-11(16)17)6-8-3-4-9-10(5-8)18-12(14)15-9/h3-5H,6-7H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyOXGIRHGLMHAHRL-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.92
Rot. Bonds4

About 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid

4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid (PubChem CID 116999762) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
PubChem CID116999762
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1ccc2nc(N)sc2c1
InChIInChI=1S/C13H16N2O2S/c1-13(2,7-11(16)17)6-8-3-4-9-10(5-8)18-12(14)15-9/h3-5H,6-7H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyOXGIRHGLMHAHRL-UHFFFAOYSA-N
XLogP2.92
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
2-[(2-amino-1,3-benzothiazol-6-yl)methyl]butanoic acid
CID 116999798
5-(2-amino-1,3-benzothiazol-6-yl)pentan-2-one
CID 116999772
(2-amino-1,3-benzothiazol-6-yl)methanol;2-hydroxybutanedioic acid
CID 174896262
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
2,2-dimethyl-3-(2-methyl-1,3-benzothiazol-6-yl)propanoic acid
CID 117376812
6-(2-methylpropyl)-1,3-benzothiazol-2-amine
CID 20771989
6-[(dipropylamino)methyl]-1,3-benzothiazol-2-amine
CID 65348790
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]pentanamide;dodecane
CID 143717126
4-[(2-amino-1,3-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 65349116
6-[[methyl(pentyl)amino]methyl]-1,3-benzothiazol-2-amine
CID 65348699
6-(2-ethylbutyl)-1,3-benzothiazol-2-amine
CID 118873963

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid (CID 116999762) is 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1ccc2nc(N)sc2c1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid?
The InChIKey is OXGIRHGLMHAHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-13(2,7-11(16)17)6-8-3-4-9-10(5-8)18-12(14)15-9/h3-5H,6-7H2,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid?
4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-6-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116999762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).