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

C12H7F6N3O3S2 — CID 631637

IUPAC8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCS(=O)(=O)c1ccc2c(c1)SC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C12H7F6N3O3S2/c1-26(23,24)5-2-3-6-7(4-5)25-9-20-10(11(13,14)15,12(16,17)18)19-8(22)21(6)9/h2-4H,1H3,(H,19,22)
InChIKeyVQLKRIPPBSUUQV-UHFFFAOYSA-N
MW419.33 g/mol
LogP2.90
Rot. Bonds1

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

8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 631637) has the molecular formula C12H7F6N3O3S2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID631637
Molecular FormulaC12H7F6N3O3S2
Molecular Weight419.33 g/mol
Exact Mass418.98
IUPAC Name8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCS(=O)(=O)c1ccc2c(c1)SC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C12H7F6N3O3S2/c1-26(23,24)5-2-3-6-7(4-5)25-9-20-10(11(13,14)15,12(16,17)18)19-8(22)21(6)9/h2-4H,1H3,(H,19,22)
InChIKeyVQLKRIPPBSUUQV-UHFFFAOYSA-N
XLogP2.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 631637) is 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is CS(=O)(=O)c1ccc2c(c1)SC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12.
What is the InChIKey of 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is VQLKRIPPBSUUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6N3O3S2/c1-26(23,24)5-2-3-6-7(4-5)25-9-20-10(11(13,14)15,12(16,17)18)19-8(22)21(6)9/h2-4H,1H3,(H,19,22).
What are the key properties of 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 419.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfonyl-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 631637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).