N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide

C21H12F3NO2S — CID 3842872

IUPACN-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F3NO2S/c22-21(23,24)13-5-3-4-12(10-13)20(27)25-14-8-9-18-16(11-14)19(26)15-6-1-2-7-17(15)28-18/h1-11H,(H,25,27)
InChIKeyDWZWCOUKLCEDDA-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.69
Rot. Bonds2

About N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide

N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 3842872) has the molecular formula C21H12F3NO2S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID3842872
Molecular FormulaC21H12F3NO2S
Molecular Weight399.39 g/mol
Exact Mass399.05
IUPAC NameN-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F3NO2S/c22-21(23,24)13-5-3-4-12(10-13)20(27)25-14-8-9-18-16(11-14)19(26)15-6-1-2-7-17(15)28-18/h1-11H,(H,25,27)
InChIKeyDWZWCOUKLCEDDA-UHFFFAOYSA-N
XLogP5.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide (CID 3842872) is N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is DWZWCOUKLCEDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2S/c22-21(23,24)13-5-3-4-12(10-13)20(27)25-14-8-9-18-16(11-14)19(26)15-6-1-2-7-17(15)28-18/h1-11H,(H,25,27).
What are the key properties of N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide?
N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 399.39 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-oxothioxanthen-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3842872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).