N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

C23H15F3N2O2S2 — CID 162651676

IUPACN-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C1CCCc2nc(NC(=O)c3sc4ccccc4c3-c3ccc(C(F)(F)F)cc3)sc21
InChIInChI=1S/C23H15F3N2O2S2/c24-23(25,26)13-10-8-12(9-11-13)18-14-4-1-2-7-17(14)31-20(18)21(30)28-22-27-15-5-3-6-16(29)19(15)32-22/h1-2,4,7-11H,3,5-6H2,(H,27,28,30)
InChIKeyRMYFEIBQCJXACO-UHFFFAOYSA-N
MW472.51 g/mol
LogP6.81
Rot. Bonds3

About N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide

N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 162651676) has the molecular formula C23H15F3N2O2S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID162651676
Molecular FormulaC23H15F3N2O2S2
Molecular Weight472.51 g/mol
Exact Mass472.05
IUPAC NameN-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C1CCCc2nc(NC(=O)c3sc4ccccc4c3-c3ccc(C(F)(F)F)cc3)sc21
InChIInChI=1S/C23H15F3N2O2S2/c24-23(25,26)13-10-8-12(9-11-13)18-14-4-1-2-7-17(14)31-20(18)21(30)28-22-27-15-5-3-6-16(29)19(15)32-22/h1-2,4,7-11H,3,5-6H2,(H,27,28,30)
InChIKeyRMYFEIBQCJXACO-UHFFFAOYSA-N
XLogP6.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide 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 N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 162651676) is N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is O=C1CCCc2nc(NC(=O)c3sc4ccccc4c3-c3ccc(C(F)(F)F)cc3)sc21.
What is the InChIKey of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RMYFEIBQCJXACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O2S2/c24-23(25,26)13-10-8-12(9-11-13)18-14-4-1-2-7-17(14)31-20(18)21(30)28-22-27-15-5-3-6-16(29)19(15)32-22/h1-2,4,7-11H,3,5-6H2,(H,27,28,30).
What are the key properties of N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide?
N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 162651676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).