4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole

C13H9F6N3OS — CID 623327

IUPAC4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole
SMILESCCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C2Sc3ccccc3N12
InChIInChI=1S/C13H9F6N3OS/c1-2-23-9-20-11(12(14,15)16,13(17,18)19)21-10-22(9)7-5-3-4-6-8(7)24-10/h3-6H,2H2,1H3
InChIKeyCFLCPBPRRXRTIX-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.18
Rot. Bonds1

About 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole

4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole (PubChem CID 623327) has the molecular formula C13H9F6N3OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole
PubChem CID623327
Molecular FormulaC13H9F6N3OS
Molecular Weight369.29 g/mol
Exact Mass369.04
IUPAC Name4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole
SMILESCCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C2Sc3ccccc3N12
InChIInChI=1S/C13H9F6N3OS/c1-2-23-9-20-11(12(14,15)16,13(17,18)19)21-10-22(9)7-5-3-4-6-8(7)24-10/h3-6H,2H2,1H3
InChIKeyCFLCPBPRRXRTIX-UHFFFAOYSA-N
XLogP4.18
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole?
The IUPAC name of 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole (CID 623327) is 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole?
The canonical SMILES for 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole is CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C2Sc3ccccc3N12.
What is the InChIKey of 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole?
The InChIKey is CFLCPBPRRXRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3OS/c1-2-23-9-20-11(12(14,15)16,13(17,18)19)21-10-22(9)7-5-3-4-6-8(7)24-10/h3-6H,2H2,1H3.
What are the key properties of 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole?
4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole has a molecular weight of 369.29 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2,2-bis(trifluoromethyl)-[1,3,5]triazino[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 623327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).