2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid

C11H9N3O2S2 — CID 2772437

IUPAC2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
SMILESCC(Sc1nnc2sc3ccccc3n12)C(=O)O
InChIInChI=1S/C11H9N3O2S2/c1-6(9(15)16)17-10-12-13-11-14(10)7-4-2-3-5-8(7)18-11/h2-6H,1H3,(H,15,16)
InChIKeyPLHCMMFAXPTJNX-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.51
Rot. Bonds3

About 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid

2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid (PubChem CID 2772437) has the molecular formula C11H9N3O2S2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
PubChem CID2772437
Molecular FormulaC11H9N3O2S2
Molecular Weight279.35 g/mol
Exact Mass279.01
IUPAC Name2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid
SMILESCC(Sc1nnc2sc3ccccc3n12)C(=O)O
InChIInChI=1S/C11H9N3O2S2/c1-6(9(15)16)17-10-12-13-11-14(10)7-4-2-3-5-8(7)18-11/h2-6H,1H3,(H,15,16)
InChIKeyPLHCMMFAXPTJNX-UHFFFAOYSA-N
XLogP2.51
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dichlorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 55418811
(2S)-1-(4-benzylpiperazin-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 29247392
N-(2,5-difluorophenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 51234800
(2S)-1-(2,3-dihydroindol-1-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 2661767
1-(2,3-dihydro-1H-inden-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 42986064
(2S)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-(2,4,5-trichlorophenyl)propanamide
CID 2446513
1-(1,1-dimethoxypropan-2-ylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 126825926
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 27349057
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 29406124
N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 35717887
(2S)-3-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanenitrile
CID 2385594
N-methyl-N-phenyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 2612803

Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid?
The IUPAC name of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid (CID 2772437) is 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid is CC(Sc1nnc2sc3ccccc3n12)C(=O)O.
What is the InChIKey of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid?
The InChIKey is PLHCMMFAXPTJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S2/c1-6(9(15)16)17-10-12-13-11-14(10)7-4-2-3-5-8(7)18-11/h2-6H,1H3,(H,15,16).
What are the key properties of 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid?
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid has a molecular weight of 279.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanoic acid is sourced from PubChem (CID 2772437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).