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

C21H21ClN2O3S — CID 46373958

IUPAC(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIInChI=1S/C21H21ClN2O3S/c1-2-27-11-5-10-23-20(25)15-8-9-18-17(12-15)24-21(26)19(28-18)13-14-6-3-4-7-16(14)22/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,23,25)(H,24,26)/b19-13+
InChIKeyBJQRUGZDMYXSRM-CPNJWEJPSA-N
MW416.93 g/mol
LogP4.58
Rot. Bonds7

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

(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373958) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46373958
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCCOCCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIInChI=1S/C21H21ClN2O3S/c1-2-27-11-5-10-23-20(25)15-8-9-18-17(12-15)24-21(26)19(28-18)13-14-6-3-4-7-16(14)22/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,23,25)(H,24,26)/b19-13+
InChIKeyBJQRUGZDMYXSRM-CPNJWEJPSA-N
XLogP4.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
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

(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6069942
(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373944
(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6010077
(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697092
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
(2E)-2-[(3-chlorophenyl)methylidene]-N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373926
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
2-[(2-fluorophenyl)methylidene]-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4100801
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338
(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373958) is (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CCOCCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2.
What is the InChIKey of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BJQRUGZDMYXSRM-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-2-27-11-5-10-23-20(25)15-8-9-18-17(12-15)24-21(26)19(28-18)13-14-6-3-4-7-16(14)22/h3-4,6-9,12-13H,2,5,10-11H2,1H3,(H,23,25)(H,24,26)/b19-13+.
What are the key properties of (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).