2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol

C11H14ClN3O4S — CID 136924443

IUPAC2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
SMILESO=S1(=O)N/C(=N/CCOCCO)Nc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN3O4S/c12-8-1-2-9-10(7-8)20(17,18)15-11(14-9)13-3-5-19-6-4-16/h1-2,7,16H,3-6H2,(H2,13,14,15)
InChIKeyRREKVGLJMAAOIQ-UHFFFAOYSA-N
MW319.77 g/mol
LogP0.41
Rot. Bonds5

About 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol

2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol (PubChem CID 136924443) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
PubChem CID136924443
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
SMILESO=S1(=O)N/C(=N/CCOCCO)Nc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN3O4S/c12-8-1-2-9-10(7-8)20(17,18)15-11(14-9)13-3-5-19-6-4-16/h1-2,7,16H,3-6H2,(H2,13,14,15)
InChIKeyRREKVGLJMAAOIQ-UHFFFAOYSA-N
XLogP0.41
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol (CID 136924443) is 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol is O=S1(=O)N/C(=N/CCOCCO)Nc2ccc(Cl)cc21.
What is the InChIKey of 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol?
The InChIKey is RREKVGLJMAAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c12-8-1-2-9-10(7-8)20(17,18)15-11(14-9)13-3-5-19-6-4-16/h1-2,7,16H,3-6H2,(H2,13,14,15).
What are the key properties of 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol?
2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol has a molecular weight of 319.77 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol is sourced from PubChem (CID 136924443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).