2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid

C11H11NO2S2 — CID 105354875

IUPAC2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
SMILESCCC(Sc1snc2ccccc12)C(=O)O
InChIInChI=1S/C11H11NO2S2/c1-2-9(10(13)14)15-11-7-5-3-4-6-8(7)12-16-11/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyQRQWQAQGCCSVRG-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.25
Rot. Bonds4

About 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid

2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid (PubChem CID 105354875) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
PubChem CID105354875
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
SMILESCCC(Sc1snc2ccccc12)C(=O)O
InChIInChI=1S/C11H11NO2S2/c1-2-9(10(13)14)15-11-7-5-3-4-6-8(7)12-16-11/h3-6,9H,2H2,1H3,(H,13,14)
InChIKeyQRQWQAQGCCSVRG-UHFFFAOYSA-N
XLogP3.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methylquinazolin-4-yl)sulfanylbutanoic acid
CID 7454509
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 66355067
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
2-(2,1-benzothiazol-3-yl)-4-methylpentanoic acid
CID 104571654
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706
ethyl (2R)-2-(4-methylquinolin-2-yl)sulfanylbutanoate
CID 864913
2-quinazolin-4-ylsulfanylpentanoic acid
CID 83038001
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
(2R)-2-(1-ethoxycarbonylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 40533709
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
CID 66355052

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid (CID 105354875) is 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid is CCC(Sc1snc2ccccc12)C(=O)O.
What is the InChIKey of 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid?
The InChIKey is QRQWQAQGCCSVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-2-9(10(13)14)15-11-7-5-3-4-6-8(7)12-16-11/h3-6,9H,2H2,1H3,(H,13,14).
What are the key properties of 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid?
2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid has a molecular weight of 253.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid is sourced from PubChem (CID 105354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).