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

C16H14N2O2S — CID 117480933

IUPAC3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S/c17-9-12(16(19)20)10-5-1-2-6-11(10)15-18-13-7-3-4-8-14(13)21-15/h1-8,12H,9,17H2,(H,19,20)
InChIKeyKFYVQANYMYWKKG-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.09
Rot. Bonds4

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

3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid (PubChem CID 117480933) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
PubChem CID117480933
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N2O2S/c17-9-12(16(19)20)10-5-1-2-6-11(10)15-18-13-7-3-4-8-14(13)21-15/h1-8,12H,9,17H2,(H,19,20)
InChIKeyKFYVQANYMYWKKG-UHFFFAOYSA-N
XLogP3.09
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid
CID 117453529
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate
CID 132561999
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
3-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)propanoic acid
CID 104631534
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
2-(2-phenylquinolin-8-yl)-1,3-benzothiazole
CID 174612697

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid (CID 117480933) is 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid is NCC(C(=O)O)c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid?
The InChIKey is KFYVQANYMYWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-9-12(16(19)20)10-5-1-2-6-11(10)15-18-13-7-3-4-8-14(13)21-15/h1-8,12H,9,17H2,(H,19,20).
What are the key properties of 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid?
3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117480933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).