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

C22H22ClN3O3S — CID 6014182

IUPAC(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3S/c23-17-3-1-2-15(12-17)13-20-22(28)25-18-14-16(4-5-19(18)30-20)21(27)24-6-7-26-8-10-29-11-9-26/h1-5,12-14H,6-11H2,(H,24,27)(H,25,28)/b20-13+
InChIKeyBLHIGZIWPBEHLG-DEDYPNTBSA-N
MW443.96 g/mol
LogP3.49
Rot. Bonds5

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

(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 6014182) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID6014182
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C22H22ClN3O3S/c23-17-3-1-2-15(12-17)13-20-22(28)25-18-14-16(4-5-19(18)30-20)21(27)24-6-7-26-8-10-29-11-9-26/h1-5,12-14H,6-11H2,(H,24,27)(H,25,28)/b20-13+
InChIKeyBLHIGZIWPBEHLG-DEDYPNTBSA-N
XLogP3.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
2-benzylidene-N-(2-morpholin-4-ium-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045166
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
ethyl 4-[[2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 3531021
(2E)-N-[2-(4-chlorophenyl)ethyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373841
2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzothiazin-3-one
CID 4521443
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(1R,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697070

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 6014182) is (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCN3CCOCC3)ccc2S/C1=C/c1cccc(Cl)c1.
What is the InChIKey of (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BLHIGZIWPBEHLG-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-17-3-1-2-15(12-17)13-20-22(28)25-18-14-16(4-5-19(18)30-20)21(27)24-6-7-26-8-10-29-11-9-26/h1-5,12-14H,6-11H2,(H,24,27)(H,25,28)/b20-13+.
What are the key properties of (2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 3.49, 5 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-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 6014182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).