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

C12H13NO2S2 — CID 105352800

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-2-9(12(14)15)16-7-11-13-8-5-3-4-6-10(8)17-11/h3-6,9H,2,7H2,1H3,(H,14,15)
InChIKeyGFJFTMRNRFWZQJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.39
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid (PubChem CID 105352800) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
PubChem CID105352800
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
SMILESCCC(SCc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C12H13NO2S2/c1-2-9(12(14)15)16-7-11-13-8-5-3-4-6-10(8)17-11/h3-6,9H,2,7H2,1H3,(H,14,15)
InChIKeyGFJFTMRNRFWZQJ-UHFFFAOYSA-N
XLogP3.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
CID 104631197
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-[(2-chloroquinolin-3-yl)methylsulfanyl]butanoic acid
CID 105353050
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]butanoic acid
CID 105352893
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
1-(1,3-benzothiazol-2-yl)-4,4-difluorobutan-2-one
CID 147790284

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid (CID 105352800) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid is CCC(SCc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is GFJFTMRNRFWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-2-9(12(14)15)16-7-11-13-8-5-3-4-6-10(8)17-11/h3-6,9H,2,7H2,1H3,(H,14,15).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 267.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 105352800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).