2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid

C15H10FNO3S — CID 79357409

IUPAC2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
SMILESO=C(O)C(F)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H10FNO3S/c16-13(15(18)19)20-11-7-3-1-5-9(11)14-17-10-6-2-4-8-12(10)21-14/h1-8,13H,(H,18,19)
InChIKeyTWUZOPAIRXOAJB-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.72
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid

2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid (PubChem CID 79357409) has the molecular formula C15H10FNO3S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
PubChem CID79357409
Molecular FormulaC15H10FNO3S
Molecular Weight303.31 g/mol
Exact Mass303.04
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
SMILESO=C(O)C(F)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C15H10FNO3S/c16-13(15(18)19)20-11-7-3-1-5-9(11)14-17-10-6-2-4-8-12(10)21-14/h1-8,13H,(H,18,19)
InChIKeyTWUZOPAIRXOAJB-UHFFFAOYSA-N
XLogP3.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
CID 117480933
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-methylpropan-1-amine
CID 62597898
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
CID 122207005
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7718933
[2-(1,3-benzothiazol-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 132514009
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid (CID 79357409) is 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid is O=C(O)C(F)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid?
The InChIKey is TWUZOPAIRXOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S/c16-13(15(18)19)20-11-7-3-1-5-9(11)14-17-10-6-2-4-8-12(10)21-14/h1-8,13H,(H,18,19).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid?
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid has a molecular weight of 303.31 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid is sourced from PubChem (CID 79357409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).