3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid

C16H12FNO2S — CID 104631534

IUPAC3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1nc2ccccc2s1)c1ccccc1F
InChIInChI=1S/C16H12FNO2S/c17-12-6-2-1-5-10(12)11(16(19)20)9-15-18-13-7-3-4-8-14(13)21-15/h1-8,11H,9H2,(H,19,20)
InChIKeyFQGRJCALNRNHJK-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.85
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid

3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid (PubChem CID 104631534) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
PubChem CID104631534
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1nc2ccccc2s1)c1ccccc1F
InChIInChI=1S/C16H12FNO2S/c17-12-6-2-1-5-10(12)11(16(19)20)9-15-18-13-7-3-4-8-14(13)21-15/h1-8,11H,9H2,(H,19,20)
InChIKeyFQGRJCALNRNHJK-UHFFFAOYSA-N
XLogP3.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-2-(3-fluorophenyl)propanoic acid
CID 104631531
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
CID 104631530
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
3-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-2-oxopropane-1-sulfonic acid
CID 159570268
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(2-fluorophenyl)ethyl]urea
CID 42928256
2-(2-fluorophenyl)butanedioic acid
CID 50990542
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-3-(2,6-difluorophenyl)propan-2-one
CID 115787180
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid (CID 104631534) is 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid is O=C(O)C(Cc1nc2ccccc2s1)c1ccccc1F.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid?
The InChIKey is FQGRJCALNRNHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-12-6-2-1-5-10(12)11(16(19)20)9-15-18-13-7-3-4-8-14(13)21-15/h1-8,11H,9H2,(H,19,20).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid?
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 104631534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).