2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid

C13H16N2O3S — CID 81078689

IUPAC2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
SMILESCOCCCC(Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-18-8-4-6-10(12(16)17)15-13-14-9-5-2-3-7-11(9)19-13/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyCVWIOQHAMZVNKI-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.59
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid

2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid (PubChem CID 81078689) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
PubChem CID81078689
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
SMILESCOCCCC(Nc1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-18-8-4-6-10(12(16)17)15-13-14-9-5-2-3-7-11(9)19-13/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyCVWIOQHAMZVNKI-UHFFFAOYSA-N
XLogP2.59
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-4-methylsulfanylbutanoic acid
CID 651739
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
methyl 2-(1,3-benzothiazol-2-ylamino)-4-nitrososulfanylbutanoate
CID 75047660
methyl 4-acetylsulfanyl-2-(1,3-benzothiazol-2-ylamino)butanoate
CID 75047557
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
2-[(6-carbamoyl-2-pyridinyl)amino]-5-methoxypentanoic acid
CID 81077809
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
4-ethylsulfonyl-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 108773507
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
(2S)-2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethoxy]propanoic acid
CID 104876136
2-[(3,6-dimethylpyrazin-2-yl)amino]-5-methoxypentanoic acid
CID 81078172

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid (CID 81078689) is 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid is COCCCC(Nc1nc2ccccc2s1)C(=O)O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid?
The InChIKey is CVWIOQHAMZVNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-8-4-6-10(12(16)17)15-13-14-9-5-2-3-7-11(9)19-13/h2-3,5,7,10H,4,6,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid?
2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid is sourced from PubChem (CID 81078689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).