[3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate

C15H9ClFNO2S — CID 135067429

IUPAC[3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(Cl)c1-c1nc2cc(F)ccc2s1
InChIInChI=1S/C15H9ClFNO2S/c1-8(19)20-12-4-2-3-10(16)14(12)15-18-11-7-9(17)5-6-13(11)21-15/h2-7H,1H3
InChIKeyRQBZFKLBXDDOMJ-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.68
Rot. Bonds2

About [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate

[3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate (PubChem CID 135067429) has the molecular formula C15H9ClFNO2S and a molecular weight of 321.76 g/mol. Its IUPAC name is [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate
PubChem CID135067429
Molecular FormulaC15H9ClFNO2S
Molecular Weight321.76 g/mol
Exact Mass321.00
IUPAC Name[3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(Cl)c1-c1nc2cc(F)ccc2s1
InChIInChI=1S/C15H9ClFNO2S/c1-8(19)20-12-4-2-3-10(16)14(12)15-18-11-7-9(17)5-6-13(11)21-15/h2-7H,1H3
InChIKeyRQBZFKLBXDDOMJ-UHFFFAOYSA-N
XLogP4.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate?
The IUPAC name of [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate (CID 135067429) is [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate?
The canonical SMILES for [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(Cl)c1-c1nc2cc(F)ccc2s1.
What is the InChIKey of [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate?
The InChIKey is RQBZFKLBXDDOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO2S/c1-8(19)20-12-4-2-3-10(16)14(12)15-18-11-7-9(17)5-6-13(11)21-15/h2-7H,1H3.
What are the key properties of [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate?
[3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate has a molecular weight of 321.76 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(5-fluoro-1,3-benzothiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 135067429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).