N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide

C21H12F3NO2S — CID 5300075

IUPACN-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO2S/c22-21(23,24)13-7-5-12(6-8-13)20(27)25-14-9-10-18-16(11-14)19(26)15-3-1-2-4-17(15)28-18/h1-11H,(H,25,27)
InChIKeyYIVHFJRGAMYGEJ-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.69
Rot. Bonds2

About N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide

N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 5300075) has the molecular formula C21H12F3NO2S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID5300075
Molecular FormulaC21H12F3NO2S
Molecular Weight399.39 g/mol
Exact Mass399.05
IUPAC NameN-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H12F3NO2S/c22-21(23,24)13-7-5-12(6-8-13)20(27)25-14-9-10-18-16(11-14)19(26)15-3-1-2-4-17(15)28-18/h1-11H,(H,25,27)
InChIKeyYIVHFJRGAMYGEJ-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'}

Analyze N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(9-oxothioxanthen-2-yl)-4-phenylbenzamide
CID 7313885
N-(9-oxothioxanthen-3-yl)acetamide
CID 139971728
2,2-dimethyl-N-[2-oxo-2-[(9-oxothioxanthen-2-yl)amino]ethyl]propanamide
CID 164708363
[(9-oxothioxanthen-2-yl)amino] acetate
CID 175296260
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
N-(3-acetylphenyl)-4-(trifluoromethyl)benzamide
CID 7770720
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
3-[[4-(trifluoromethyl)benzoyl]amino]benzoyl chloride
CID 23150017
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]thieno[3,2-b][1]benzothiole-2-carboxamide
CID 112815044
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140

Frequently Asked Questions

What is the IUPAC name of N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide (CID 5300075) is N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is YIVHFJRGAMYGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO2S/c22-21(23,24)13-7-5-12(6-8-13)20(27)25-14-9-10-18-16(11-14)19(26)15-3-1-2-4-17(15)28-18/h1-11H,(H,25,27).
What are the key properties of N-(9-oxothioxanthen-2-yl)-4-(trifluoromethyl)benzamide?
N-(9-oxothioxanthen-2-yl)-4-(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)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 5300075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).