2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid

C13H15NO3S — CID 82190178

IUPAC2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
SMILESCC(Oc1cccc2sc(C(C)C)nc12)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-7(2)12-14-11-9(17-8(3)13(15)16)5-4-6-10(11)18-12/h4-8H,1-3H3,(H,15,16)
InChIKeyUQGPWYJVMAPHCC-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.27
Rot. Bonds4

About 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid

2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid (PubChem CID 82190178) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
PubChem CID82190178
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
SMILESCC(Oc1cccc2sc(C(C)C)nc12)C(=O)O
InChIInChI=1S/C13H15NO3S/c1-7(2)12-14-11-9(17-8(3)13(15)16)5-4-6-10(11)18-12/h4-8H,1-3H3,(H,15,16)
InChIKeyUQGPWYJVMAPHCC-UHFFFAOYSA-N
XLogP3.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
CID 82190179
2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190180
2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
(2S)-2-(2-methylquinolin-8-yl)oxypropanoic acid
CID 30048247
3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 117463639
2-propan-2-yl-1,3-benzothiazol-4-amine
CID 83818222
4-(difluoromethoxy)-2-(difluoromethyl)-1,3-benzothiazole
CID 118817486
2-(4-methylquinolin-8-yl)oxypropanoic acid
CID 82580360
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946
2-[(2-propan-2-yl-4-propan-2-yloxy-1,3-benzothiazole-6-carbonyl)amino]acetic acid
CID 155641368
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid (CID 82190178) is 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid is CC(Oc1cccc2sc(C(C)C)nc12)C(=O)O.
What is the InChIKey of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
The InChIKey is UQGPWYJVMAPHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-7(2)12-14-11-9(17-8(3)13(15)16)5-4-6-10(11)18-12/h4-8H,1-3H3,(H,15,16).
What are the key properties of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid?
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid is sourced from PubChem (CID 82190178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).