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

C20H21FN2O4S — CID 42627991

IUPACethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccccc1
InChIInChI=1S/C20H21FN2O4S/c1-3-27-20(24)18-14-23(13-15-8-7-11-17(21)12-15)28(25,26)22(2)19(18)16-9-5-4-6-10-16/h4-12,14,19H,3,13H2,1-2H3
InChIKeyVEGALJBJUKPCON-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.01
Rot. Bonds5

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

ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627991) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627991
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccccc1
InChIInChI=1S/C20H21FN2O4S/c1-3-27-20(24)18-14-23(13-15-8-7-11-17(21)12-15)28(25,26)22(2)19(18)16-9-5-4-6-10-16/h4-12,14,19H,3,13H2,1-2H3
InChIKeyVEGALJBJUKPCON-UHFFFAOYSA-N
XLogP3.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-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-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate (CID 42627991) is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-2-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(C)C1c1ccccc1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is VEGALJBJUKPCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-3-27-20(24)18-14-23(13-15-8-7-11-17(21)12-15)28(25,26)22(2)19(18)16-9-5-4-6-10-16/h4-12,14,19H,3,13H2,1-2H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).