ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate

C21H23FN2O4S — CID 42627972

IUPACethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(-c3ccc(F)cc3)c2)S(=O)(=O)N(C)C1C
InChIInChI=1S/C21H23FN2O4S/c1-4-28-21(25)20-14-24(29(26,27)23(3)15(20)2)13-16-6-5-7-18(12-16)17-8-10-19(22)11-9-17/h5-12,14-15H,4,13H2,1-3H3
InChIKeyYOUSXBQDSCNNCJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.32
Rot. Bonds5

About ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate

ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627972) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627972
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Nameethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(-c3ccc(F)cc3)c2)S(=O)(=O)N(C)C1C
InChIInChI=1S/C21H23FN2O4S/c1-4-28-21(25)20-14-24(29(26,27)23(3)15(20)2)13-16-6-5-7-18(12-16)17-8-10-19(22)11-9-17/h5-12,14-15H,4,13H2,1-3H3
InChIKeyYOUSXBQDSCNNCJ-UHFFFAOYSA-N
XLogP3.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (CID 42627972) is ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(-c3ccc(F)cc3)c2)S(=O)(=O)N(C)C1C.
What is the InChIKey of ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is YOUSXBQDSCNNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-4-28-21(25)20-14-24(29(26,27)23(3)15(20)2)13-16-6-5-7-18(12-16)17-8-10-19(22)11-9-17/h5-12,14-15H,4,13H2,1-3H3.
What are the key properties of ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(4-fluorophenyl)phenyl]methyl]-2,3-dimethyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).