[3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C16H10F3NO3S — CID 4122354

IUPAC[3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)10-4-3-5-11(8-10)23-14(21)9-20-12-6-1-2-7-13(12)24-15(20)22/h1-8H,9H2
InChIKeyXMVMXPVKFZTCST-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.69
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

[3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 4122354) has the molecular formula C16H10F3NO3S and a molecular weight of 353.32 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID4122354
Molecular FormulaC16H10F3NO3S
Molecular Weight353.32 g/mol
Exact Mass353.03
IUPAC Name[3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESO=C(Cn1c(=O)sc2ccccc21)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NO3S/c17-16(18,19)10-4-3-5-11(8-10)23-14(21)9-20-12-6-1-2-7-13(12)24-15(20)22/h1-8H,9H2
InChIKeyXMVMXPVKFZTCST-UHFFFAOYSA-N
XLogP3.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 4122354) is [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is O=C(Cn1c(=O)sc2ccccc21)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is XMVMXPVKFZTCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO3S/c17-16(18,19)10-4-3-5-11(8-10)23-14(21)9-20-12-6-1-2-7-13(12)24-15(20)22/h1-8H,9H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
[3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 353.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 4122354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).