ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate

C14H16N2O6S — CID 42628029

IUPACethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H16N2O6S/c1-3-22-14(18)11-8-15-23(19,20)16-12(11)9-4-6-10(7-5-9)13(17)21-2/h4-8,12,15-16H,3H2,1-2H3
InChIKeyARTQQCAZSBRVRT-UHFFFAOYSA-N
MW340.36 g/mol
LogP0.40
Rot. Bonds4

About ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate

ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate (PubChem CID 42628029) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate
PubChem CID42628029
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Nameethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate
SMILESCCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H16N2O6S/c1-3-22-14(18)11-8-15-23(19,20)16-12(11)9-4-6-10(7-5-9)13(17)21-2/h4-8,12,15-16H,3H2,1-2H3
InChIKeyARTQQCAZSBRVRT-UHFFFAOYSA-N
XLogP0.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate (CID 42628029) is ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate is CCOC(=O)C1=CNS(=O)(=O)NC1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate?
The InChIKey is ARTQQCAZSBRVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-3-22-14(18)11-8-15-23(19,20)16-12(11)9-4-6-10(7-5-9)13(17)21-2/h4-8,12,15-16H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate?
ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxycarbonylphenyl)-1,1-dioxo-3,6-dihydro-2H-1,2,6-thiadiazine-4-carboxylate is sourced from PubChem (CID 42628029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).