[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

C15H13FN4O5S — CID 91906533

IUPAC[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1noc(-c2ccccc2F)n1
InChIInChI=1S/C15H13FN4O5S/c1-9-11(7-20(2)26(22,23)19-9)15(21)24-8-13-17-14(25-18-13)10-5-3-4-6-12(10)16/h3-7H,8H2,1-2H3
InChIKeyVVRRETJJVOHKCB-UHFFFAOYSA-N
MW380.36 g/mol
LogP1.45
Rot. Bonds4

About [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate

[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (PubChem CID 91906533) has the molecular formula C15H13FN4O5S and a molecular weight of 380.36 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
PubChem CID91906533
Molecular FormulaC15H13FN4O5S
Molecular Weight380.36 g/mol
Exact Mass380.06
IUPAC Name[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
SMILESCC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1noc(-c2ccccc2F)n1
InChIInChI=1S/C15H13FN4O5S/c1-9-11(7-20(2)26(22,23)19-9)15(21)24-8-13-17-14(25-18-13)10-5-3-4-6-12(10)16/h3-7H,8H2,1-2H3
InChIKeyVVRRETJJVOHKCB-UHFFFAOYSA-N
XLogP1.45
TPSA114.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate (CID 91906533) is [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1noc(-c2ccccc2F)n1.
What is the InChIKey of [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is VVRRETJJVOHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O5S/c1-9-11(7-20(2)26(22,23)19-9)15(21)24-8-13-17-14(25-18-13)10-5-3-4-6-12(10)16/h3-7H,8H2,1-2H3.
What are the key properties of [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate?
[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 91906533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).