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

C21H23FN2O4S — CID 42627992

IUPACethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccccc1
InChIInChI=1S/C21H23FN2O4S/c1-3-24-20(17-10-6-5-7-11-17)19(21(25)28-4-2)15-23(29(24,26)27)14-16-9-8-12-18(22)13-16/h5-13,15,20H,3-4,14H2,1-2H3
InChIKeyZPAUJBQEEUZTSG-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627992) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627992
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Nameethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccccc1
InChIInChI=1S/C21H23FN2O4S/c1-3-24-20(17-10-6-5-7-11-17)19(21(25)28-4-2)15-23(29(24,26)27)14-16-9-8-12-18(22)13-16/h5-13,15,20H,3-4,14H2,1-2H3
InChIKeyZPAUJBQEEUZTSG-UHFFFAOYSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate (CID 42627992) is ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)C1c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is ZPAUJBQEEUZTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-3-24-20(17-10-6-5-7-11-17)19(21(25)28-4-2)15-23(29(24,26)27)14-16-9-8-12-18(22)13-16/h5-13,15,20H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).