3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one

C13H15BrN4O4S — CID 3408842

IUPAC3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2N1)N1CCOCC1
InChIInChI=1S/C13H15BrN4O4S/c14-9-7-10-13(15-8-9)16-11(17-23(10,20)21)1-2-12(19)18-3-5-22-6-4-18/h7-8H,1-6H2,(H,15,16,17)
InChIKeyTYWUJVXESXNUMB-UHFFFAOYSA-N
MW403.26 g/mol
LogP1.00
Rot. Bonds3

About 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one

3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 3408842) has the molecular formula C13H15BrN4O4S and a molecular weight of 403.26 g/mol. Its IUPAC name is 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID3408842
Molecular FormulaC13H15BrN4O4S
Molecular Weight403.26 g/mol
Exact Mass402.00
IUPAC Name3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2N1)N1CCOCC1
InChIInChI=1S/C13H15BrN4O4S/c14-9-7-10-13(15-8-9)16-11(17-23(10,20)21)1-2-12(19)18-3-5-22-6-4-18/h7-8H,1-6H2,(H,15,16,17)
InChIKeyTYWUJVXESXNUMB-UHFFFAOYSA-N
XLogP1.00
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one (CID 3408842) is 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one is O=C(CCC1=NS(=O)(=O)c2cc(Br)cnc2N1)N1CCOCC1.
What is the InChIKey of 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is TYWUJVXESXNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O4S/c14-9-7-10-13(15-8-9)16-11(17-23(10,20)21)1-2-12(19)18-3-5-22-6-4-18/h7-8H,1-6H2,(H,15,16,17).
What are the key properties of 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one?
3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 403.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 3408842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).