5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid

C13H17NO2S — CID 174552873

IUPAC5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
SMILESCC1Sc2ccccc2N1CCCCC(=O)O
InChIInChI=1S/C13H17NO2S/c1-10-14(9-5-4-8-13(15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyPEJFVZRAWKWAJA-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.20
Rot. Bonds5

About 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid

5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid (PubChem CID 174552873) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
PubChem CID174552873
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid
SMILESCC1Sc2ccccc2N1CCCCC(=O)O
InChIInChI=1S/C13H17NO2S/c1-10-14(9-5-4-8-13(15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyPEJFVZRAWKWAJA-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethyl-2H-1,3-benzothiazol-3-yl)propanoic acid
CID 22056786
3-benzyl-2-methyl-2H-1,3-benzothiazole;hydrobromide
CID 172789323
3-(4a,10a-dihydrophenothiazin-10-yl)propanoic acid
CID 59928109
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
2,3-dimethyl-2H-1,3-benzothiazole;methanesulfonic acid
CID 174323194
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
8-(3-methyl-2-oxo-5-phenylimidazolidin-1-yl)octanoic acid
CID 70520475
3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
3-butyl-2-phenyl-2H-1,3-benzothiazole
CID 162687849
dimethyl-[(2S)-1-phenothiazin-10-ylpropan-2-yl]azanium;dimethyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium;hexanedioic acid;dichloride
CID 139062866
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
4-(2-methyl-2,3-dihydroindol-1-yl)butanamide
CID 82040812

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid?
The IUPAC name of 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid (CID 174552873) is 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid.
What is the SMILES notation for 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid?
The canonical SMILES for 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid is CC1Sc2ccccc2N1CCCCC(=O)O.
What is the InChIKey of 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid?
The InChIKey is PEJFVZRAWKWAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-14(9-5-4-8-13(15)16)11-6-2-3-7-12(11)17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid?
5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid has a molecular weight of 251.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-2H-1,3-benzothiazol-3-yl)pentanoic acid is sourced from PubChem (CID 174552873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).