5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid

C16H20N2O3S — CID 123617279

IUPAC5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCCCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c19-14(8-5-10-16(20)21)17-11-4-3-9-15-18-12-6-1-2-7-13(12)22-15/h1-2,6-7H,3-5,8-11H2,(H,17,19)(H,20,21)
InChIKeyZAANYYHYFGZTTP-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.99
Rot. Bonds9

About 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid

5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid (PubChem CID 123617279) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
PubChem CID123617279
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCCCCc1nc2ccccc2s1
InChIInChI=1S/C16H20N2O3S/c19-14(8-5-10-16(20)21)17-11-4-3-9-15-18-12-6-1-2-7-13(12)22-15/h1-2,6-7H,3-5,8-11H2,(H,17,19)(H,20,21)
InChIKeyZAANYYHYFGZTTP-UHFFFAOYSA-N
XLogP2.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9296966
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
N-(2-anilino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55958284
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 30249316
N-(2-amino-2-methylpropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119625961
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid (CID 123617279) is 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCCCCc1nc2ccccc2s1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid?
The InChIKey is ZAANYYHYFGZTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c19-14(8-5-10-16(20)21)17-11-4-3-9-15-18-12-6-1-2-7-13(12)22-15/h1-2,6-7H,3-5,8-11H2,(H,17,19)(H,20,21).
What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid?
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123617279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).