ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

C16H17F3N2O5S — CID 156755406

IUPACethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(OC)c(C(F)(F)F)c2)=NS(=O)(=O)N1CC
InChIInChI=1S/C16H17F3N2O5S/c1-4-21-13(15(22)26-5-2)9-12(20-27(21,23)24)10-6-7-14(25-3)11(8-10)16(17,18)19/h6-9H,4-5H2,1-3H3
InChIKeyZMBKDAORIHOKIL-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate

ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (PubChem CID 156755406) has the molecular formula C16H17F3N2O5S and a molecular weight of 406.38 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
PubChem CID156755406
Molecular FormulaC16H17F3N2O5S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Nameethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(OC)c(C(F)(F)F)c2)=NS(=O)(=O)N1CC
InChIInChI=1S/C16H17F3N2O5S/c1-4-21-13(15(22)26-5-2)9-12(20-27(21,23)24)10-6-7-14(25-3)11(8-10)16(17,18)19/h6-9H,4-5H2,1-3H3
InChIKeyZMBKDAORIHOKIL-UHFFFAOYSA-N
XLogP2.53
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate with MolForge

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Related Compounds

2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-N-(3-methylphenyl)-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 175663882
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117463208
4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
CID 175522284
4-[4-methoxy-3-(trifluoromethyl)phenyl]aniline
CID 166784771
5-(3,4-dimethoxyphenyl)-1,1-dioxo-2-propan-2-yl-N-[6-(trifluoromethyl)-2-pyridinyl]-1,2,6-thiadiazine-3-carboxamide
CID 156635771
5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylphenol
CID 53219174
ethyl 6,7-dimethoxy-3-(trifluoromethyl)naphthalene-2-carboxylate
CID 166521299
2-methoxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228634
3-hydroxy-4-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228622
ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
CID 46947955
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate (CID 156755406) is ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is CCOC(=O)C1=CC(c2ccc(OC)c(C(F)(F)F)c2)=NS(=O)(=O)N1CC.
What is the InChIKey of ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
The InChIKey is ZMBKDAORIHOKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O5S/c1-4-21-13(15(22)26-5-2)9-12(20-27(21,23)24)10-6-7-14(25-3)11(8-10)16(17,18)19/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate?
ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate has a molecular weight of 406.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxylate is sourced from PubChem (CID 156755406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).