5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid

C13H14N2O3S — CID 55156366

IUPAC5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S/c1-8(7-12(17)18)6-11(16)15-13-14-9-4-2-3-5-10(9)19-13/h2-5,8H,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyYLJHECFQPBUVEZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.74
Rot. Bonds5

About 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid

5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid (PubChem CID 55156366) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
PubChem CID55156366
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C13H14N2O3S/c1-8(7-12(17)18)6-11(16)15-13-14-9-4-2-3-5-10(9)19-13/h2-5,8H,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyYLJHECFQPBUVEZ-UHFFFAOYSA-N
XLogP2.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic 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

3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136
N-[(1S)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 8881883
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 63066489
3-acetamido-N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 51309529
N-[(1R)-3-(1,3-benzothiazol-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 2081100
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
3-methyl-5-oxo-5-[(5-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 155962659
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid (CID 55156366) is 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid?
The InChIKey is YLJHECFQPBUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(7-12(17)18)6-11(16)15-13-14-9-4-2-3-5-10(9)19-13/h2-5,8H,6-7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid?
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 55156366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).