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

C14H17NO3S — CID 82190277

IUPAC3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid
SMILESCC(C)Cc1nc2c(OCCC(=O)O)cccc2s1
InChIInChI=1S/C14H17NO3S/c1-9(2)8-12-15-14-10(18-7-6-13(16)17)4-3-5-11(14)19-12/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyFPKRCBGPBWAADB-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.35
Rot. Bonds6

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

3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid (PubChem CID 82190277) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid
PubChem CID82190277
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid
SMILESCC(C)Cc1nc2c(OCCC(=O)O)cccc2s1
InChIInChI=1S/C14H17NO3S/c1-9(2)8-12-15-14-10(18-7-6-13(16)17)4-3-5-11(14)19-12/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyFPKRCBGPBWAADB-UHFFFAOYSA-N
XLogP3.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190222
2-(2-methylpropyl)-4-piperidin-4-yloxy-1,3-benzothiazole
CID 82190283
2-[(2-butyl-1,3-benzothiazol-4-yl)oxy]ethanamine
CID 82190296
5-[(2-ethyl-1,3-benzothiazol-4-yl)oxymethyl]furan-2-carboxylic acid
CID 82190160
4-[[2-(2,2-dimethylpropyl)-1,3-benzothiazol-4-yl]oxy]butan-1-amine
CID 82190317
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190178
3-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propan-1-amine
CID 82190183
2-[(2-thiophen-2-yl-1,3-benzothiazol-4-yl)oxy]acetic acid
CID 82190423
1-[(2-phenyl-1,3-benzothiazol-4-yl)oxy]propan-2-ol
CID 82190338
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]butanoic acid
CID 82190179
4-[(2-butan-2-yl-1,3-benzothiazol-4-yl)oxy]butan-1-amine
CID 82190245
3-(2-chloro-3-hydroxyphenoxy)propanoic acid
CID 138109800

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid?
The IUPAC name of 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid (CID 82190277) is 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid is CC(C)Cc1nc2c(OCCC(=O)O)cccc2s1.
What is the InChIKey of 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid?
The InChIKey is FPKRCBGPBWAADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-9(2)8-12-15-14-10(18-7-6-13(16)17)4-3-5-11(14)19-12/h3-5,9H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid?
3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)-1,3-benzothiazol-4-yl]oxy]propanoic acid is sourced from PubChem (CID 82190277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).