2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C23H25FN3O3S+ — CID 4100801

IUPAC2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2SC1=Cc1ccccc1F
InChIInChI=1S/C23H24FN3O3S/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/p+1
InChIKeyBFGRQJGJVLZCAD-UHFFFAOYSA-O
MW442.54 g/mol
LogP1.95
Rot. Bonds6

About 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 4100801) has the molecular formula C23H25FN3O3S+ and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID4100801
Molecular FormulaC23H25FN3O3S+
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2SC1=Cc1ccccc1F
InChIInChI=1S/C23H24FN3O3S/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/p+1
InChIKeyBFGRQJGJVLZCAD-UHFFFAOYSA-O
XLogP1.95
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045166
(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6010077
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylic acid
CID 46371423
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
methyl (2E)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 46371420
methyl 2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 5000331
N-[3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 3379541
N-[3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propyl]-4-[(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
CID 4275081

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 4100801) is 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCC[NH+]3CCOCC3)ccc2SC1=Cc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BFGRQJGJVLZCAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24FN3O3S/c24-18-5-2-1-4-16(18)15-21-23(29)26-19-14-17(6-7-20(19)31-21)22(28)25-8-3-9-27-10-12-30-13-11-27/h1-2,4-7,14-15H,3,8-13H2,(H,25,28)(H,26,29)/p+1.
What are the key properties of 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4100801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).