methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate

C10H9F3N2O4S — CID 16956521

IUPACmethyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESCOC(=O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1
InChIInChI=1S/C10H9F3N2O4S/c1-19-9(16)8-14-6-4-5(10(11,12)13)2-3-7(6)20(17,18)15-8/h2-4,8,14-15H,1H3
InChIKeyOERJLZSWVVSBQP-UHFFFAOYSA-N
MW310.25 g/mol
LogP0.91
Rot. Bonds1

About methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate

methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate (PubChem CID 16956521) has the molecular formula C10H9F3N2O4S and a molecular weight of 310.25 g/mol. Its IUPAC name is methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
PubChem CID16956521
Molecular FormulaC10H9F3N2O4S
Molecular Weight310.25 g/mol
Exact Mass310.02
IUPAC Namemethyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESCOC(=O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1
InChIInChI=1S/C10H9F3N2O4S/c1-19-9(16)8-14-6-4-5(10(11,12)13)2-3-7(6)20(17,18)15-8/h2-4,8,14-15H,1H3
InChIKeyOERJLZSWVVSBQP-UHFFFAOYSA-N
XLogP0.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate (CID 16956521) is methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate is COC(=O)C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1.
What is the InChIKey of methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The InChIKey is OERJLZSWVVSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4S/c1-19-9(16)8-14-6-4-5(10(11,12)13)2-3-7(6)20(17,18)15-8/h2-4,8,14-15H,1H3.
What are the key properties of methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate has a molecular weight of 310.25 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate is sourced from PubChem (CID 16956521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).