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

C20H19ClF2N2O4S — CID 42628013

IUPACethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClF2N2O4S/c1-3-29-20(26)16-12-25(11-13-5-4-6-15(22)9-13)30(27,28)24(2)19(16)14-7-8-18(23)17(21)10-14/h4-10,12,19H,3,11H2,1-2H3
InChIKeyJLDBXNGXSWBCSB-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.80
Rot. Bonds5

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

ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628013) has the molecular formula C20H19ClF2N2O4S and a molecular weight of 456.90 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628013
Molecular FormulaC20H19ClF2N2O4S
Molecular Weight456.90 g/mol
Exact Mass456.07
IUPAC Nameethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClF2N2O4S/c1-3-29-20(26)16-12-25(11-13-5-4-6-15(22)9-13)30(27,28)24(2)19(16)14-7-8-18(23)17(21)10-14/h4-10,12,19H,3,11H2,1-2H3
InChIKeyJLDBXNGXSWBCSB-UHFFFAOYSA-N
XLogP3.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (CID 42628013) is ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(C)C1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is JLDBXNGXSWBCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4S/c1-3-29-20(26)16-12-25(11-13-5-4-6-15(22)9-13)30(27,28)24(2)19(16)14-7-8-18(23)17(21)10-14/h4-10,12,19H,3,11H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 456.90 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).