ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

C21H23FN2O4S — CID 42627994

IUPACethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1CCc1ccccc1
InChIInChI=1S/C21H23FN2O4S/c1-2-28-21(25)19-15-24(14-17-9-6-10-18(22)13-17)29(26,27)23-20(19)12-11-16-7-4-3-5-8-16/h3-10,13,15,20,23H,2,11-12,14H2,1H3
InChIKeyZAOIHSBGXSQCIY-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.92
Rot. Bonds7

About ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate

ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627994) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627994
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1CCc1ccccc1
InChIInChI=1S/C21H23FN2O4S/c1-2-28-21(25)19-15-24(14-17-9-6-10-18(22)13-17)29(26,27)23-20(19)12-11-16-7-4-3-5-8-16/h3-10,13,15,20,23H,2,11-12,14H2,1H3
InChIKeyZAOIHSBGXSQCIY-UHFFFAOYSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (CID 42627994) is ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1CCc1ccccc1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is ZAOIHSBGXSQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-2-28-21(25)19-15-24(14-17-9-6-10-18(22)13-17)29(26,27)23-20(19)12-11-16-7-4-3-5-8-16/h3-10,13,15,20,23H,2,11-12,14H2,1H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).