3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid

C16H19N3O6S — CID 167930854

IUPAC3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid
SMILESCC1=CC(C)=NS(=O)(=O)N1CC(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19N3O6S/c1-11-8-12(2)19(26(23,24)18-11)10-15(20)17-6-7-25-14-5-3-4-13(9-14)16(21)22/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyUNYPPARUKWWKIJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.80
Rot. Bonds7

About 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid

3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid (PubChem CID 167930854) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid
PubChem CID167930854
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid
SMILESCC1=CC(C)=NS(=O)(=O)N1CC(=O)NCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C16H19N3O6S/c1-11-8-12(2)19(26(23,24)18-11)10-15(20)17-6-7-25-14-5-3-4-13(9-14)16(21)22/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyUNYPPARUKWWKIJ-UHFFFAOYSA-N
XLogP0.80
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid (CID 167930854) is 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid is CC1=CC(C)=NS(=O)(=O)N1CC(=O)NCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid?
The InChIKey is UNYPPARUKWWKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-11-8-12(2)19(26(23,24)18-11)10-15(20)17-6-7-25-14-5-3-4-13(9-14)16(21)22/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid?
3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid has a molecular weight of 381.41 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(3,5-dimethyl-1,1-dioxo-1,2,6-thiadiazin-2-yl)acetyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 167930854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).