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

C16H12FNO2S — CID 135066864

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

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

[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate (PubChem CID 135066864) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
PubChem CID135066864
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(F)c1-c1nc2cc(C)ccc2s1
InChIInChI=1S/C16H12FNO2S/c1-9-6-7-14-12(8-9)18-16(21-14)15-11(17)4-3-5-13(15)20-10(2)19/h3-8H,1-2H3
InChIKeyFFRRYPPVLILVOD-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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Related Compounds

[3-methyl-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate
CID 135069738
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
2-(2-fluoro-6-methoxyphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470295
(7-methylnaphthalen-1-yl) acetate
CID 14143437
2-(5-bromo-1,3-benzothiazol-2-yl)-3-fluorophenol
CID 136789792
3-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 43306267
N-(2,6-difluorophenyl)-5-methyl-1,3-benzothiazol-2-amine
CID 43307042
2-(2,6-difluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470349
(6-methylnaphthalen-1-yl) acetate
CID 14143439
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665
[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
CID 175153186
2-(5-fluoro-1,3-benzothiazol-2-yl)-3,6-dimethylbenzoic acid
CID 103429906

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The IUPAC name of [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate (CID 135066864) is [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The canonical SMILES for [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(F)c1-c1nc2cc(C)ccc2s1.
What is the InChIKey of [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
The InChIKey is FFRRYPPVLILVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c1-9-6-7-14-12(8-9)18-16(21-14)15-11(17)4-3-5-13(15)20-10(2)19/h3-8H,1-2H3.
What are the key properties of [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate?
[3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] 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 [3-fluoro-2-(5-methyl-1,3-benzothiazol-2-yl)phenyl] acetate is sourced from PubChem (CID 135066864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).