8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C17H12F3N3O3S2 — CID 3358747

IUPAC8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCS(=O)(=O)c1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C17H12F3N3O3S2/c1-28(25,26)11-7-8-12-13(9-11)27-15-22-16(17(18,19)20,21-14(24)23(12)15)10-5-3-2-4-6-10/h2-9H,1H3,(H,21,24)
InChIKeyYGSGLUXHZHYNRX-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.50
Rot. Bonds2

About 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 3358747) has the molecular formula C17H12F3N3O3S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID3358747
Molecular FormulaC17H12F3N3O3S2
Molecular Weight427.43 g/mol
Exact Mass427.03
IUPAC Name8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCS(=O)(=O)c1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C17H12F3N3O3S2/c1-28(25,26)11-7-8-12-13(9-11)27-15-22-16(17(18,19)20,21-14(24)23(12)15)10-5-3-2-4-6-10/h2-9H,1H3,(H,21,24)
InChIKeyYGSGLUXHZHYNRX-UHFFFAOYSA-N
XLogP3.50
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 3358747) is 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is CS(=O)(=O)c1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12.
What is the InChIKey of 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YGSGLUXHZHYNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S2/c1-28(25,26)11-7-8-12-13(9-11)27-15-22-16(17(18,19)20,21-14(24)23(12)15)10-5-3-2-4-6-10/h2-9H,1H3,(H,21,24).
What are the key properties of 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 427.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 3358747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).