5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid

C15H19NO3S — CID 81435128

IUPAC5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C15H19NO3S/c1-10(2)7-11(8-14(17)18)9-16-15(19)12-5-3-4-6-13(12)20-16/h3-6,10-11H,7-9H2,1-2H3,(H,17,18)
InChIKeyUUALAAOQYAUPMK-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.20
Rot. Bonds6

About 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid

5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid (PubChem CID 81435128) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid
PubChem CID81435128
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C15H19NO3S/c1-10(2)7-11(8-14(17)18)9-16-15(19)12-5-3-4-6-13(12)20-16/h3-6,10-11H,7-9H2,1-2H3,(H,17,18)
InChIKeyUUALAAOQYAUPMK-UHFFFAOYSA-N
XLogP3.20
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid (CID 81435128) is 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid is CC(C)CC(CC(=O)O)Cn1sc2ccccc2c1=O.
What is the InChIKey of 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid?
The InChIKey is UUALAAOQYAUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)7-11(8-14(17)18)9-16-15(19)12-5-3-4-6-13(12)20-16/h3-6,10-11H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid?
5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]hexanoic acid is sourced from PubChem (CID 81435128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).