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

C16H12FNO2S — CID 135067857

IUPAC[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1-c1nc2cc(F)ccc2s1
InChIInChI=1S/C16H12FNO2S/c1-9-4-3-5-13(20-10(2)19)15(9)16-18-12-8-11(17)6-7-14(12)21-16/h3-8H,1-2H3
InChIKeyYGCFEWLCXGGIAW-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.34
Rot. Bonds2

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

[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate (PubChem CID 135067857) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate
PubChem CID135067857
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C)c1-c1nc2cc(F)ccc2s1
InChIInChI=1S/C16H12FNO2S/c1-9-4-3-5-13(20-10(2)19)15(9)16-18-12-8-11(17)6-7-14(12)21-16/h3-8H,1-2H3
InChIKeyYGCFEWLCXGGIAW-UHFFFAOYSA-N
XLogP4.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.34
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 [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate?
The IUPAC name of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate (CID 135067857) is [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate.
What is the SMILES notation for [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate?
The canonical SMILES for [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate is CC(=O)Oc1cccc(C)c1-c1nc2cc(F)ccc2s1.
What is the InChIKey of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate?
The InChIKey is YGCFEWLCXGGIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c1-9-4-3-5-13(20-10(2)19)15(9)16-18-12-8-11(17)6-7-14(12)21-16/h3-8H,1-2H3.
What are the key properties of [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate?
[2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate has a molecular weight of 301.34 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenyl] acetate is sourced from PubChem (CID 135067857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).