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

C19H17BrF2N2O4S — CID 42627995

IUPACethyl 3-(4-bromo-2-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(Br)cc1F
InChIInChI=1S/C19H17BrF2N2O4S/c1-2-28-19(25)16-11-24(10-12-4-3-5-14(21)8-12)29(26,27)23-18(16)15-7-6-13(20)9-17(15)22/h3-9,11,18,23H,2,10H2,1H3
InChIKeyBYZBFEHEYQXOSE-UHFFFAOYSA-N
MW487.32 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627995) has the molecular formula C19H17BrF2N2O4S and a molecular weight of 487.32 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627995
Molecular FormulaC19H17BrF2N2O4S
Molecular Weight487.32 g/mol
Exact Mass486.01
IUPAC Nameethyl 3-(4-bromo-2-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(Br)cc1F
InChIInChI=1S/C19H17BrF2N2O4S/c1-2-28-19(25)16-11-24(10-12-4-3-5-14(21)8-12)29(26,27)23-18(16)15-7-6-13(20)9-17(15)22/h3-9,11,18,23H,2,10H2,1H3
InChIKeyBYZBFEHEYQXOSE-UHFFFAOYSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate (CID 42627995) is ethyl 3-(4-bromo-2-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-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-bromo-2-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(Br)cc1F.
What is the InChIKey of ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is BYZBFEHEYQXOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O4S/c1-2-28-19(25)16-11-24(10-12-4-3-5-14(21)8-12)29(26,27)23-18(16)15-7-6-13(20)9-17(15)22/h3-9,11,18,23H,2,10H2,1H3.
What are the key properties of ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate?
ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 487.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-fluorophenyl)-6-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).