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

C22H25FN2O4S — CID 42628011

IUPACethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1CCc1ccccc1
InChIInChI=1S/C22H25FN2O4S/c1-3-29-22(26)20-16-25(15-18-10-7-11-19(23)14-18)30(27,28)24(2)21(20)13-12-17-8-5-4-6-9-17/h4-11,14,16,21H,3,12-13,15H2,1-2H3
InChIKeyVORNODFZSMKVJY-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.27
Rot. Bonds7

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

ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628011) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628011
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1CCc1ccccc1
InChIInChI=1S/C22H25FN2O4S/c1-3-29-22(26)20-16-25(15-18-10-7-11-19(23)14-18)30(27,28)24(2)21(20)13-12-17-8-5-4-6-9-17/h4-11,14,16,21H,3,12-13,15H2,1-2H3
InChIKeyVORNODFZSMKVJY-UHFFFAOYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate (CID 42628011) is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1CCc1ccccc1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is VORNODFZSMKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-3-29-22(26)20-16-25(15-18-10-7-11-19(23)14-18)30(27,28)24(2)21(20)13-12-17-8-5-4-6-9-17/h4-11,14,16,21H,3,12-13,15H2,1-2H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.27, 7 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-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).