6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide

C9H5F3N2O2S2 — CID 2319094

IUPAC6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide
SMILESO=S1(=O)CCN2C(=N1)Sc1cc(F)c(F)c(F)c12
InChIInChI=1S/C9H5F3N2O2S2/c10-4-3-5-8(7(12)6(4)11)14-1-2-18(15,16)13-9(14)17-5/h3H,1-2H2
InChIKeyBLTIUCGQHMCMCN-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.72
Rot. Bonds

About 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide

6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide (PubChem CID 2319094) has the molecular formula C9H5F3N2O2S2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide
PubChem CID2319094
Molecular FormulaC9H5F3N2O2S2
Molecular Weight294.28 g/mol
Exact Mass293.97
IUPAC Name6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide
SMILESO=S1(=O)CCN2C(=N1)Sc1cc(F)c(F)c(F)c12
InChIInChI=1S/C9H5F3N2O2S2/c10-4-3-5-8(7(12)6(4)11)14-1-2-18(15,16)13-9(14)17-5/h3H,1-2H2
InChIKeyBLTIUCGQHMCMCN-UHFFFAOYSA-N
XLogP1.72
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide?
The IUPAC name of 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide (CID 2319094) is 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide.
What is the SMILES notation for 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide?
The canonical SMILES for 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide is O=S1(=O)CCN2C(=N1)Sc1cc(F)c(F)c(F)c12.
What is the InChIKey of 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide?
The InChIKey is BLTIUCGQHMCMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2S2/c10-4-3-5-8(7(12)6(4)11)14-1-2-18(15,16)13-9(14)17-5/h3H,1-2H2.
What are the key properties of 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide?
6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide has a molecular weight of 294.28 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole 2,2-dioxide is sourced from PubChem (CID 2319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).