6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid

C13H12F3NO2S — CID 21463545

IUPAC6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C13H12F3NO2S/c14-7-6-8(15)13-12(11(7)16)17-9(20-13)4-2-1-3-5-10(18)19/h6H,1-5H2,(H,18,19)
InChIKeyJCWGRMDOLOKANZ-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.90
Rot. Bonds6

About 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid

6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid (PubChem CID 21463545) has the molecular formula C13H12F3NO2S and a molecular weight of 303.30 g/mol. Its IUPAC name is 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid
PubChem CID21463545
Molecular FormulaC13H12F3NO2S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Name6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid
SMILESO=C(O)CCCCCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C13H12F3NO2S/c14-7-6-8(15)13-12(11(7)16)17-9(20-13)4-2-1-3-5-10(18)19/h6H,1-5H2,(H,18,19)
InChIKeyJCWGRMDOLOKANZ-UHFFFAOYSA-N
XLogP3.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid?
The IUPAC name of 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid (CID 21463545) is 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid.
What is the SMILES notation for 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid?
The canonical SMILES for 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid is O=C(O)CCCCCc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid?
The InChIKey is JCWGRMDOLOKANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c14-7-6-8(15)13-12(11(7)16)17-9(20-13)4-2-1-3-5-10(18)19/h6H,1-5H2,(H,18,19).
What are the key properties of 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid?
6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid has a molecular weight of 303.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)hexanoic acid is sourced from PubChem (CID 21463545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).