2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

C16H13F3N4O3S — CID 52906052

IUPAC2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c21
InChIInChI=1S/C16H13F3N4O3S/c1-22-13(25)8-27-11-6-20-23(15(26)14(11)22)7-12(24)21-10-5-3-2-4-9(10)16(17,18)19/h2-6H,7-8H2,1H3,(H,21,24)
InChIKeySCCFOTTUJJILKW-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.97
Rot. Bonds3

About 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 52906052) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID52906052
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c21
InChIInChI=1S/C16H13F3N4O3S/c1-22-13(25)8-27-11-6-20-23(15(26)14(11)22)7-12(24)21-10-5-3-2-4-9(10)16(17,18)19/h2-6H,7-8H2,1H3,(H,21,24)
InChIKeySCCFOTTUJJILKW-UHFFFAOYSA-N
XLogP1.97
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide 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 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 52906052) is 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is CN1C(=O)CSc2cnn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c21.
What is the InChIKey of 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SCCFOTTUJJILKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-22-13(25)8-27-11-6-20-23(15(26)14(11)22)7-12(24)21-10-5-3-2-4-9(10)16(17,18)19/h2-6H,7-8H2,1H3,(H,21,24).
What are the key properties of 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 398.37 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 52906052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).