2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C22H24N3O3S+ — CID 5045166

IUPAC2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2SC1=Cc1ccccc1
InChIInChI=1S/C22H23N3O3S/c26-21(23-8-9-25-10-12-28-13-11-25)17-6-7-19-18(15-17)24-22(27)20(29-19)14-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,23,26)(H,24,27)/p+1
InChIKeyDEGDRFDXFHBWKP-UHFFFAOYSA-O
MW410.52 g/mol
LogP1.42
Rot. Bonds5

About 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 5045166) has the molecular formula C22H24N3O3S+ and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID5045166
Molecular FormulaC22H24N3O3S+
Molecular Weight410.52 g/mol
Exact Mass410.15
IUPAC Name2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2SC1=Cc1ccccc1
InChIInChI=1S/C22H23N3O3S/c26-21(23-8-9-25-10-12-28-13-11-25)17-6-7-19-18(15-17)24-22(27)20(29-19)14-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,23,26)(H,24,27)/p+1
InChIKeyDEGDRFDXFHBWKP-UHFFFAOYSA-O
XLogP1.42
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
(2Z)-2-benzylidene-N-[2-(cyclohexen-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374326
(2Z)-2-benzylidene-N-[2-(4-methylsulfanylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6256870
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6014182
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 5045166) is 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2SC1=Cc1ccccc1.
What is the InChIKey of 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is DEGDRFDXFHBWKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O3S/c26-21(23-8-9-25-10-12-28-13-11-25)17-6-7-19-18(15-17)24-22(27)20(29-19)14-16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,23,26)(H,24,27)/p+1.
What are the key properties of 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5045166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).