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

C13H9F6N3O2S — CID 6624588

IUPAC8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCCOc1ccc2c(c1)SC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C13H9F6N3O2S/c1-2-24-6-3-4-7-8(5-6)25-10-21-11(12(14,15)16,13(17,18)19)20-9(23)22(7)10/h3-5H,2H2,1H3,(H,20,23)
InChIKeyJQUHIRFAUFJJIN-UHFFFAOYSA-N
MW385.29 g/mol
LogP3.90
Rot. Bonds2

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

8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 6624588) has the molecular formula C13H9F6N3O2S and a molecular weight of 385.29 g/mol. Its IUPAC name is 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID6624588
Molecular FormulaC13H9F6N3O2S
Molecular Weight385.29 g/mol
Exact Mass385.03
IUPAC Name8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCCOc1ccc2c(c1)SC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C13H9F6N3O2S/c1-2-24-6-3-4-7-8(5-6)25-10-21-11(12(14,15)16,13(17,18)19)20-9(23)22(7)10/h3-5H,2H2,1H3,(H,20,23)
InChIKeyJQUHIRFAUFJJIN-UHFFFAOYSA-N
XLogP3.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 6624588) is 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is CCOc1ccc2c(c1)SC1=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12.
What is the InChIKey of 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is JQUHIRFAUFJJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O2S/c1-2-24-6-3-4-7-8(5-6)25-10-21-11(12(14,15)16,13(17,18)19)20-9(23)22(7)10/h3-5H,2H2,1H3,(H,20,23).
What are the key properties of 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 385.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2,2-bis(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 6624588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).