N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C13H16N2O4S — CID 4093477

IUPACN-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)CS2)OC
InChIInChI=1S/C13H16N2O4S/c1-18-12(19-2)6-14-13(17)8-3-4-10-9(5-8)15-11(16)7-20-10/h3-5,12H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyOYSUUQSGAZAYDW-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.08
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4093477) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID4093477
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCOC(CNC(=O)c1ccc2c(c1)NC(=O)CS2)OC
InChIInChI=1S/C13H16N2O4S/c1-18-12(19-2)6-14-13(17)8-3-4-10-9(5-8)15-11(16)7-20-10/h3-5,12H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyOYSUUQSGAZAYDW-UHFFFAOYSA-N
XLogP1.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4093477) is N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is COC(CNC(=O)c1ccc2c(c1)NC(=O)CS2)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is OYSUUQSGAZAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-18-12(19-2)6-14-13(17)8-3-4-10-9(5-8)15-11(16)7-20-10/h3-5,12H,6-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4093477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).