[3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate

C26H32FNO2S — CID 19100363

IUPAC[3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(-c2nc3ccc(CCCCCC)cc3s2)c(F)c1
InChIInChI=1S/C26H32FNO2S/c1-3-5-7-9-11-19-13-16-23-24(17-19)31-26(28-23)21-15-14-20(18-22(21)27)30-25(29)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyZRKQGJANCLSHRD-UHFFFAOYSA-N
MW441.61 g/mol
LogP8.10
Rot. Bonds12

About [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate

[3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate (PubChem CID 19100363) has the molecular formula C26H32FNO2S and a molecular weight of 441.61 g/mol. Its IUPAC name is [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate.

Molecular Properties

Compound Name[3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate
PubChem CID19100363
Molecular FormulaC26H32FNO2S
Molecular Weight441.61 g/mol
Exact Mass441.21
IUPAC Name[3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc(-c2nc3ccc(CCCCCC)cc3s2)c(F)c1
InChIInChI=1S/C26H32FNO2S/c1-3-5-7-9-11-19-13-16-23-24(17-19)31-26(28-23)21-15-14-20(18-22(21)27)30-25(29)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyZRKQGJANCLSHRD-UHFFFAOYSA-N
XLogP8.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate?
The IUPAC name of [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate (CID 19100363) is [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate.
What is the SMILES notation for [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate?
The canonical SMILES for [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(-c2nc3ccc(CCCCCC)cc3s2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate?
The InChIKey is ZRKQGJANCLSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO2S/c1-3-5-7-9-11-19-13-16-23-24(17-19)31-26(28-23)21-15-14-20(18-22(21)27)30-25(29)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate?
[3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate has a molecular weight of 441.61 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(6-hexyl-1,3-benzothiazol-2-yl)phenyl] heptanoate is sourced from PubChem (CID 19100363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).