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

C21H24ClN3O4S — CID 42627980

IUPACethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(-c3ccc(Cl)nc3)c2)S(=O)(=O)N(CC)C1C
InChIInChI=1S/C21H24ClN3O4S/c1-4-25-15(3)19(21(26)29-5-2)14-24(30(25,27)28)13-16-7-6-8-17(11-16)18-9-10-20(22)23-12-18/h6-12,14-15H,4-5,13H2,1-3H3
InChIKeyBGAMYNGPVDLTQQ-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.62
Rot. Bonds6

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

ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42627980) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42627980
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Nameethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc(-c3ccc(Cl)nc3)c2)S(=O)(=O)N(CC)C1C
InChIInChI=1S/C21H24ClN3O4S/c1-4-25-15(3)19(21(26)29-5-2)14-24(30(25,27)28)13-16-7-6-8-17(11-16)18-9-10-20(22)23-12-18/h6-12,14-15H,4-5,13H2,1-3H3
InChIKeyBGAMYNGPVDLTQQ-UHFFFAOYSA-N
XLogP3.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate (CID 42627980) is ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CN(Cc2cccc(-c3ccc(Cl)nc3)c2)S(=O)(=O)N(CC)C1C.
What is the InChIKey of ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is BGAMYNGPVDLTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-4-25-15(3)19(21(26)29-5-2)14-24(30(25,27)28)13-16-7-6-8-17(11-16)18-9-10-20(22)23-12-18/h6-12,14-15H,4-5,13H2,1-3H3.
What are the key properties of ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate?
ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(6-chloro-3-pyridinyl)phenyl]methyl]-2-ethyl-3-methyl-1,1-dioxo-3H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42627980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).