methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate

C9H6F3N3O3S2 — CID 142420139

IUPACmethyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)NC(c2cnc(C(F)(F)F)s2)=C1
InChIInChI=1S/C9H6F3N3O3S2/c1-18-7(16)5-2-4(14-20(17)15-5)6-3-13-8(19-6)9(10,11)12/h2-3,14H,1H3
InChIKeyGRBHPSPSJSGDHX-UHFFFAOYSA-N
MW325.29 g/mol
LogP1.30
Rot. Bonds2

About methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate

methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate (PubChem CID 142420139) has the molecular formula C9H6F3N3O3S2 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate
PubChem CID142420139
Molecular FormulaC9H6F3N3O3S2
Molecular Weight325.29 g/mol
Exact Mass324.98
IUPAC Namemethyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate
SMILESCOC(=O)C1=NS(=O)NC(c2cnc(C(F)(F)F)s2)=C1
InChIInChI=1S/C9H6F3N3O3S2/c1-18-7(16)5-2-4(14-20(17)15-5)6-3-13-8(19-6)9(10,11)12/h2-3,14H,1H3
InChIKeyGRBHPSPSJSGDHX-UHFFFAOYSA-N
XLogP1.30
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate?
The IUPAC name of methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate (CID 142420139) is methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate.
What is the SMILES notation for methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate?
The canonical SMILES for methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate is COC(=O)C1=NS(=O)NC(c2cnc(C(F)(F)F)s2)=C1.
What is the InChIKey of methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate?
The InChIKey is GRBHPSPSJSGDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3S2/c1-18-7(16)5-2-4(14-20(17)15-5)6-3-13-8(19-6)9(10,11)12/h2-3,14H,1H3.
What are the key properties of methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate?
methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-3-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2H-1,2,6-thiadiazine-5-carboxylate is sourced from PubChem (CID 142420139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).