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

C23H24ClN3O3S — CID 6014154

IUPAC(2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O3S/c24-18-4-1-3-16(13-18)14-21-23(29)26-19-15-17(5-6-20(19)31-21)22(28)25-7-2-8-27-9-11-30-12-10-27/h1,3-6,13-15H,2,7-12H2,(H,25,28)(H,26,29)/b21-14+
InChIKeyZSYZOYVPGWYUMY-KGENOOAVSA-N
MW457.98 g/mol
LogP3.88
Rot. Bonds6

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6014154) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6014154
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name(2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C23H24ClN3O3S/c24-18-4-1-3-16(13-18)14-21-23(29)26-19-15-17(5-6-20(19)31-21)22(28)25-7-2-8-27-9-11-30-12-10-27/h1,3-6,13-15H,2,7-12H2,(H,25,28)(H,26,29)/b21-14+
InChIKeyZSYZOYVPGWYUMY-KGENOOAVSA-N
XLogP3.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-{(E)-[4-(3-chlorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 16189332
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3235672
Ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate
CID 3236020
N-{3-[butyl(methyl)amino]propyl}-2-morpholin-4-yl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3237214
4-(2-methylbenzyl)-6-(morpholin-4-ylcarbonyl)-2H-1,4-benzothiazin-3(4H)-one
CID 3237423
4-benzyl-N-(2-morpholin-4-ylethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238009
4-ethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238636
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4086767
4-[(3-chlorophenyl)thio]-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 4088939
4-[(3-Chlorophenyl)methyl]-N-[3-(morpholin-4-YL)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4166035

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 6014154) is (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1.
What is the InChIKey of (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZSYZOYVPGWYUMY-KGENOOAVSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c24-18-4-1-3-16(13-18)14-21-23(29)26-19-15-17(5-6-20(19)31-21)22(28)25-7-2-8-27-9-11-30-12-10-27/h1,3-6,13-15H,2,7-12H2,(H,25,28)(H,26,29)/b21-14+.
What are the key properties of (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chlorophenyl)methylidene]-N-(3-morpholin-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6014154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).