2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

C13H8F3NO2S2 — CID 106782705

IUPAC2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)s1)C1CSc2ccccc2O1
InChIInChI=1S/C13H8F3NO2S2/c14-13(15,16)12-17-5-10(21-12)11(18)8-6-20-9-4-2-1-3-7(9)19-8/h1-5,8H,6H2
InChIKeyVWDDAFSQDWYFNQ-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.90
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone

2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (PubChem CID 106782705) has the molecular formula C13H8F3NO2S2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
PubChem CID106782705
Molecular FormulaC13H8F3NO2S2
Molecular Weight331.34 g/mol
Exact Mass330.99
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)s1)C1CSc2ccccc2O1
InChIInChI=1S/C13H8F3NO2S2/c14-13(15,16)12-17-5-10(21-12)11(18)8-6-20-9-4-2-1-3-7(9)19-8/h1-5,8H,6H2
InChIKeyVWDDAFSQDWYFNQ-UHFFFAOYSA-N
XLogP3.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone (CID 106782705) is 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is O=C(c1cnc(C(F)(F)F)s1)C1CSc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is VWDDAFSQDWYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2S2/c14-13(15,16)12-17-5-10(21-12)11(18)8-6-20-9-4-2-1-3-7(9)19-8/h1-5,8H,6H2.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone?
2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 331.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 106782705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).