3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid

C10H9NO2S3 — CID 54156818

IUPAC3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
SMILESO=C(O)CCSSc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S3/c12-9(13)5-6-14-16-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
InChIKeyOLQWNBQJMVPACG-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.51
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid

3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid (PubChem CID 54156818) has the molecular formula C10H9NO2S3 and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
PubChem CID54156818
Molecular FormulaC10H9NO2S3
Molecular Weight271.39 g/mol
Exact Mass270.98
IUPAC Name3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
SMILESO=C(O)CCSSc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S3/c12-9(13)5-6-14-16-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
InChIKeyOLQWNBQJMVPACG-UHFFFAOYSA-N
XLogP3.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yldisulfanyl)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

2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid (CID 54156818) is 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid is O=C(O)CCSSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
The InChIKey is OLQWNBQJMVPACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S3/c12-9(13)5-6-14-16-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid?
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid has a molecular weight of 271.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 54156818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).