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

C19H19FN2O4S — CID 42627990

IUPACethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccccc1
InChIInChI=1S/C19H19FN2O4S/c1-2-26-19(23)17-13-22(12-14-7-6-10-16(20)11-14)27(24,25)21-18(17)15-8-4-3-5-9-15/h3-11,13,18,21H,2,12H2,1H3
InChIKeyTUOFSBKJEGIFLA-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.66
Rot. Bonds5

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

ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627990) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627990
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccccc1
InChIInChI=1S/C19H19FN2O4S/c1-2-26-19(23)17-13-22(12-14-7-6-10-16(20)11-14)27(24,25)21-18(17)15-8-4-3-5-9-15/h3-11,13,18,21H,2,12H2,1H3
InChIKeyTUOFSBKJEGIFLA-UHFFFAOYSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (CID 42627990) is ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is TUOFSBKJEGIFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-2-26-19(23)17-13-22(12-14-7-6-10-16(20)11-14)27(24,25)21-18(17)15-8-4-3-5-9-15/h3-11,13,18,21H,2,12H2,1H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.66, 5 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-phenyl-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).