3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine

C15H9F3N2O2S — CID 24905598

IUPAC3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)10-3-6-14-12(7-10)19-13(8-23-14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKeyOUKULVHRQDUFNL-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.84
Rot. Bonds2

About 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine

3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine (PubChem CID 24905598) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
PubChem CID24905598
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC Name3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)10-3-6-14-12(7-10)19-13(8-23-14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKeyOUKULVHRQDUFNL-UHFFFAOYSA-N
XLogP4.84
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
The IUPAC name of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine (CID 24905598) is 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine.
What is the SMILES notation for 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
The canonical SMILES for 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine is O=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
The InChIKey is OUKULVHRQDUFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-15(17,18)10-3-6-14-12(7-10)19-13(8-23-14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2.
What are the key properties of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine has a molecular weight of 338.31 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine is sourced from PubChem (CID 24905598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).