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

C23H27FN2O4S — CID 42628016

IUPACethyl 2-ethyl-6-[(3-fluorophenyl)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(CC)C1CCc1ccccc1
InChIInChI=1S/C23H27FN2O4S/c1-3-26-22(14-13-18-9-6-5-7-10-18)21(23(27)30-4-2)17-25(31(26,28)29)16-19-11-8-12-20(24)15-19/h5-12,15,17,22H,3-4,13-14,16H2,1-2H3
InChIKeyYTMBONVRCPIKAO-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.66
Rot. Bonds8

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

ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628016) has the molecular formula C23H27FN2O4S and a molecular weight of 446.54 g/mol. Its IUPAC name is ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628016
Molecular FormulaC23H27FN2O4S
Molecular Weight446.54 g/mol
Exact Mass446.17
IUPAC Nameethyl 2-ethyl-6-[(3-fluorophenyl)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(CC)C1CCc1ccccc1
InChIInChI=1S/C23H27FN2O4S/c1-3-26-22(14-13-18-9-6-5-7-10-18)21(23(27)30-4-2)17-25(31(26,28)29)16-19-11-8-12-20(24)15-19/h5-12,15,17,22H,3-4,13-14,16H2,1-2H3
InChIKeyYTMBONVRCPIKAO-UHFFFAOYSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.66
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-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate (CID 42628016) is ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 2-ethyl-6-[(3-fluorophenyl)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(CC)C1CCc1ccccc1.
What is the InChIKey of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is YTMBONVRCPIKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4S/c1-3-26-22(14-13-18-9-6-5-7-10-18)21(23(27)30-4-2)17-25(31(26,28)29)16-19-11-8-12-20(24)15-19/h5-12,15,17,22H,3-4,13-14,16H2,1-2H3.
What are the key properties of ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 3.66, 8 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-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).