2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid

C14H16N2O3S — CID 65348581

IUPAC2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)C(C)C(=O)Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-7(2)8(3)12(17)16-14-15-10-5-4-9(13(18)19)6-11(10)20-14/h4-8H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeySHCLUOOAKCQKEU-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.23
Rot. Bonds4

About 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid

2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 65348581) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
PubChem CID65348581
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)C(C)C(=O)Nc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C14H16N2O3S/c1-7(2)8(3)12(17)16-14-15-10-5-4-9(13(18)19)6-11(10)20-14/h4-8H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeySHCLUOOAKCQKEU-UHFFFAOYSA-N
XLogP3.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylpentanoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348587
2-(carbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348728
2-(dimethylcarbamoylamino)-1,3-benzothiazole-6-carboxylic acid
CID 79154501
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
2-[(4-methylthiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127667
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
2-(1H-pyrazole-5-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348770
2-[(4-methylthiophene-3-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
CID 79812305
2-[[(2S)-oxolane-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 104855773
2-(furan-3-carbonylamino)-1,3-benzothiazole-6-carboxylic acid
CID 65348957

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid (CID 65348581) is 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid is CC(C)C(C)C(=O)Nc1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is SHCLUOOAKCQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-7(2)8(3)12(17)16-14-15-10-5-4-9(13(18)19)6-11(10)20-14/h4-8H,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid?
2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbutanoylamino)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 65348581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).