3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid

C16H12BrNO2S — CID 104631530

IUPAC3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
SMILESO=C(O)C(Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO2S/c17-11-7-5-10(6-8-11)12(16(19)20)9-15-18-13-3-1-2-4-14(13)21-15/h1-8,12H,9H2,(H,19,20)
InChIKeyAHUJTKNJMUAVQP-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.47
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid

3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid (PubChem CID 104631530) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
PubChem CID104631530
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid
SMILESO=C(O)C(Cc1nc2ccccc2s1)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO2S/c17-11-7-5-10(6-8-11)12(16(19)20)9-15-18-13-3-1-2-4-14(13)21-15/h1-8,12H,9H2,(H,19,20)
InChIKeyAHUJTKNJMUAVQP-UHFFFAOYSA-N
XLogP4.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.47
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-(4-bromophenyl)propan-1-ol
CID 104632394
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
2-(4-bromophenyl)-3-pyrimidin-2-ylpropanoic acid
CID 79440396
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
4-amino-2-(1,3-benzothiazol-2-ylmethyl)butanoic acid
CID 104680893
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid (CID 104631530) is 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid is O=C(O)C(Cc1nc2ccccc2s1)c1ccc(Br)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid?
The InChIKey is AHUJTKNJMUAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c17-11-7-5-10(6-8-11)12(16(19)20)9-15-18-13-3-1-2-4-14(13)21-15/h1-8,12H,9H2,(H,19,20).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid?
3-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)propanoic acid has a molecular weight of 362.25 g/mol, XLogP of 4.47, 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-(4-bromophenyl)propanoic acid is sourced from PubChem (CID 104631530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).