3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid

C16H13NO3S — CID 82189994

IUPAC3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
SMILESO=C(O)CCOc1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C16H13NO3S/c18-15(19)8-9-20-12-6-7-13-14(10-12)21-16(17-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)
InChIKeyNDLIVOABWAWPLW-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.82
Rot. Bonds5

About 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid

3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid (PubChem CID 82189994) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
PubChem CID82189994
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
SMILESO=C(O)CCOc1ccc2nc(-c3ccccc3)sc2c1
InChIInChI=1S/C16H13NO3S/c18-15(19)8-9-20-12-6-7-13-14(10-12)21-16(17-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)
InChIKeyNDLIVOABWAWPLW-UHFFFAOYSA-N
XLogP3.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-6-yloxy)propanoic acid
CID 82189785
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537261
4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537270
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124163
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
The IUPAC name of 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid (CID 82189994) is 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid is O=C(O)CCOc1ccc2nc(-c3ccccc3)sc2c1.
What is the InChIKey of 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
The InChIKey is NDLIVOABWAWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-15(19)8-9-20-12-6-7-13-14(10-12)21-16(17-13)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19).
What are the key properties of 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid?
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid is sourced from PubChem (CID 82189994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).