1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone

C21H14F3NO2S — CID 143253207

IUPAC1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1OCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H14F3NO2S/c1-12(26)15-8-6-13-4-2-3-5-16(13)20(15)27-11-19-25-17-10-14(21(22,23)24)7-9-18(17)28-19/h2-10H,11H2,1H3
InChIKeyLHDNPCURXSZZQW-UHFFFAOYSA-N
MW401.41 g/mol
LogP6.25
Rot. Bonds4

About 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone

1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone (PubChem CID 143253207) has the molecular formula C21H14F3NO2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone
PubChem CID143253207
Molecular FormulaC21H14F3NO2S
Molecular Weight401.41 g/mol
Exact Mass401.07
IUPAC Name1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone
SMILESCC(=O)c1ccc2ccccc2c1OCc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C21H14F3NO2S/c1-12(26)15-8-6-13-4-2-3-5-16(13)20(15)27-11-19-25-17-10-14(21(22,23)24)7-9-18(17)28-19/h2-10H,11H2,1H3
InChIKeyLHDNPCURXSZZQW-UHFFFAOYSA-N
XLogP6.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone?
The IUPAC name of 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone (CID 143253207) is 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone is CC(=O)c1ccc2ccccc2c1OCc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone?
The InChIKey is LHDNPCURXSZZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2S/c1-12(26)15-8-6-13-4-2-3-5-16(13)20(15)27-11-19-25-17-10-14(21(22,23)24)7-9-18(17)28-19/h2-10H,11H2,1H3.
What are the key properties of 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone?
1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone has a molecular weight of 401.41 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone is sourced from PubChem (CID 143253207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).