5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid

C12H12BrNO2S — CID 79533588

IUPAC5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H12BrNO2S/c13-8-5-6-9-10(7-8)17-11(14-9)3-1-2-4-12(15)16/h5-7H,1-4H2,(H,15,16)
InChIKeyZJTDHOOBELXXRD-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.86
Rot. Bonds5

About 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid

5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid (PubChem CID 79533588) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
PubChem CID79533588
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
SMILESO=C(O)CCCCc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H12BrNO2S/c13-8-5-6-9-10(7-8)17-11(14-9)3-1-2-4-12(15)16/h5-7H,1-4H2,(H,15,16)
InChIKeyZJTDHOOBELXXRD-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.86
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

1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
magnesium;2-amino-5-bromobenzenethiol;6-bromo-2-heptyl-1,3-benzothiazole;dodecane;2-heptyl-6-(2-heptyl-1,3-benzothiazol-6-yl)-1,3-benzothiazole;octanoyl chloride;bromide
CID 157141457
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
CID 174833116
3-(2-ethyl-1,3-benzothiazol-6-yl)propanoic acid
CID 84698737
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
4-(5-bromobenzotriazol-2-yl)butanoic acid
CID 83968975
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid?
The IUPAC name of 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid (CID 79533588) is 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid.
What is the SMILES notation for 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid?
The canonical SMILES for 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid is O=C(O)CCCCc1nc2ccc(Br)cc2s1.
What is the InChIKey of 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid?
The InChIKey is ZJTDHOOBELXXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-8-5-6-9-10(7-8)17-11(14-9)3-1-2-4-12(15)16/h5-7H,1-4H2,(H,15,16).
What are the key properties of 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid?
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid has a molecular weight of 314.20 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid is sourced from PubChem (CID 79533588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).