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

C14H14F3NO2S — CID 21463509

IUPAC7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid
SMILESO=C(O)CCCCCCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C14H14F3NO2S/c15-8-7-9(16)14-13(12(8)17)18-10(21-14)5-3-1-2-4-6-11(19)20/h7H,1-6H2,(H,19,20)
InChIKeyYOBLWRVOOBOSBK-UHFFFAOYSA-N
MW317.33 g/mol
LogP4.29
Rot. Bonds7

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

7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid (PubChem CID 21463509) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid.

Molecular Properties

Compound Name7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid
PubChem CID21463509
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Name7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid
SMILESO=C(O)CCCCCCc1nc2c(F)c(F)cc(F)c2s1
InChIInChI=1S/C14H14F3NO2S/c15-8-7-9(16)14-13(12(8)17)18-10(21-14)5-3-1-2-4-6-11(19)20/h7H,1-6H2,(H,19,20)
InChIKeyYOBLWRVOOBOSBK-UHFFFAOYSA-N
XLogP4.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 54.29
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 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid?
The IUPAC name of 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid (CID 21463509) is 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid.
What is the SMILES notation for 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid?
The canonical SMILES for 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid is O=C(O)CCCCCCc1nc2c(F)c(F)cc(F)c2s1.
What is the InChIKey of 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid?
The InChIKey is YOBLWRVOOBOSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c15-8-7-9(16)14-13(12(8)17)18-10(21-14)5-3-1-2-4-6-11(19)20/h7H,1-6H2,(H,19,20).
What are the key properties of 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid?
7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid has a molecular weight of 317.33 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5,7-trifluoro-1,3-benzothiazol-2-yl)heptanoic acid is sourced from PubChem (CID 21463509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).