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

C19H17ClF2N2O4S — CID 42627996

IUPACethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17ClF2N2O4S/c1-2-28-19(25)15-11-24(10-12-4-3-5-14(21)8-12)29(26,27)23-18(15)13-6-7-17(22)16(20)9-13/h3-9,11,18,23H,2,10H2,1H3
InChIKeyGGRBSYSFSMZJRY-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.46
Rot. Bonds5

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

ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627996) has the molecular formula C19H17ClF2N2O4S and a molecular weight of 442.87 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627996
Molecular FormulaC19H17ClF2N2O4S
Molecular Weight442.87 g/mol
Exact Mass442.06
IUPAC Nameethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H17ClF2N2O4S/c1-2-28-19(25)15-11-24(10-12-4-3-5-14(21)8-12)29(26,27)23-18(15)13-6-7-17(22)16(20)9-13/h3-9,11,18,23H,2,10H2,1H3
InChIKeyGGRBSYSFSMZJRY-UHFFFAOYSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (CID 42627996) is ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)NC1c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is GGRBSYSFSMZJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4S/c1-2-28-19(25)15-11-24(10-12-4-3-5-14(21)8-12)29(26,27)23-18(15)13-6-7-17(22)16(20)9-13/h3-9,11,18,23H,2,10H2,1H3.
What are the key properties of ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
ethyl 3-(3-chloro-4-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 442.87 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 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]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).