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

C14H17NO3S — CID 82190179

IUPAC2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
SMILESCCC(Oc1cccc2sc(C(C)C)nc12)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-4-9(14(16)17)18-10-6-5-7-11-12(10)15-13(19-11)8(2)3/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyBAGXFHPMMBLSGT-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.66
Rot. Bonds5

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

2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid (PubChem CID 82190179) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
PubChem CID82190179
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
SMILESCCC(Oc1cccc2sc(C(C)C)nc12)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-4-9(14(16)17)18-10-6-5-7-11-12(10)15-13(19-11)8(2)3/h5-9H,4H2,1-3H3,(H,16,17)
InChIKeyBAGXFHPMMBLSGT-UHFFFAOYSA-N
XLogP3.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.66
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]propanoic acid
CID 82190178
2-methyl-2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190180
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
2-[1-(2-propan-2-yl-1,3-benzothiazol-4-yl)cyclopropyl]acetic acid
CID 117440740
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[2-[(1R)-1-aminoethyl]phenoxy]butanoic acid
CID 78996826
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-[(2-butan-2-yl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
CID 82190245
2-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butanoic acid
CID 22307126
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid (CID 82190179) is 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid is CCC(Oc1cccc2sc(C(C)C)nc12)C(=O)O.
What is the InChIKey of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid?
The InChIKey is BAGXFHPMMBLSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-9(14(16)17)18-10-6-5-7-11-12(10)15-13(19-11)8(2)3/h5-9H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid?
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.66, 5 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]butanoic acid is sourced from PubChem (CID 82190179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).