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

C21H20F4N2O4S — CID 42628010

IUPACethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F4N2O4S/c1-3-31-20(28)18-13-27(12-14-5-4-6-17(22)11-14)32(29,30)26(2)19(18)15-7-9-16(10-8-15)21(23,24)25/h4-11,13,19H,3,12H2,1-2H3
InChIKeyAUHCQTQCQAVEJN-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.03
Rot. Bonds5

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

ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628010) has the molecular formula C21H20F4N2O4S and a molecular weight of 472.46 g/mol. Its IUPAC name is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628010
Molecular FormulaC21H20F4N2O4S
Molecular Weight472.46 g/mol
Exact Mass472.11
IUPAC Nameethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H20F4N2O4S/c1-3-31-20(28)18-13-27(12-14-5-4-6-17(22)11-14)32(29,30)26(2)19(18)15-7-9-16(10-8-15)21(23,24)25/h4-11,13,19H,3,12H2,1-2H3
InChIKeyAUHCQTQCQAVEJN-UHFFFAOYSA-N
XLogP4.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.03
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-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate (CID 42628010) is ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)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-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is AUHCQTQCQAVEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O4S/c1-3-31-20(28)18-13-27(12-14-5-4-6-17(22)11-14)32(29,30)26(2)19(18)15-7-9-16(10-8-15)21(23,24)25/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 472.46 g/mol, XLogP of 4.03, 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-[4-(trifluoromethyl)phenyl]-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).