5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole

C16H12F3N5O2S2 — CID 121405253

IUPAC5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole
SMILESCCS(=O)(=O)c1cc2nsnc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C16H12F3N5O2S2/c1-3-28(25,26)13-5-10-9(22-27-23-10)4-8(13)15-21-11-6-14(16(17,18)19)20-7-12(11)24(15)2/h4-7H,3H2,1-2H3
InChIKeyXRAFCRIEEVPXNF-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.45
Rot. Bonds3

About 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole

5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole (PubChem CID 121405253) has the molecular formula C16H12F3N5O2S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole
PubChem CID121405253
Molecular FormulaC16H12F3N5O2S2
Molecular Weight427.43 g/mol
Exact Mass427.04
IUPAC Name5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole
SMILESCCS(=O)(=O)c1cc2nsnc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C16H12F3N5O2S2/c1-3-28(25,26)13-5-10-9(22-27-23-10)4-8(13)15-21-11-6-14(16(17,18)19)20-7-12(11)24(15)2/h4-7H,3H2,1-2H3
InChIKeyXRAFCRIEEVPXNF-UHFFFAOYSA-N
XLogP3.45
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole 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 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole (CID 121405253) is 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole is CCS(=O)(=O)c1cc2nsnc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is XRAFCRIEEVPXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2S2/c1-3-28(25,26)13-5-10-9(22-27-23-10)4-8(13)15-21-11-6-14(16(17,18)19)20-7-12(11)24(15)2/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole?
5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 427.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121405253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).