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

C23H16Cl2N2O2S — CID 46373944

IUPAC(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCc3ccccc3Cl)ccc2S/C1=C/c1ccccc1Cl
InChIInChI=1S/C23H16Cl2N2O2S/c24-17-7-3-1-5-14(17)12-21-23(29)27-19-11-15(9-10-20(19)30-21)22(28)26-13-16-6-2-4-8-18(16)25/h1-12H,13H2,(H,26,28)(H,27,29)/b21-12+
InChIKeyMNFDYJMUHCJCLG-CIAFOILYSA-N
MW455.37 g/mol
LogP6.01
Rot. Bonds4

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

(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373944) has the molecular formula C23H16Cl2N2O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46373944
Molecular FormulaC23H16Cl2N2O2S
Molecular Weight455.37 g/mol
Exact Mass454.03
IUPAC Name(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1Nc2cc(C(=O)NCc3ccccc3Cl)ccc2S/C1=C/c1ccccc1Cl
InChIInChI=1S/C23H16Cl2N2O2S/c24-17-7-3-1-5-14(17)12-21-23(29)27-19-11-15(9-10-20(19)30-21)22(28)26-13-16-6-2-4-8-18(16)25/h1-12H,13H2,(H,26,28)(H,27,29)/b21-12+
InChIKeyMNFDYJMUHCJCLG-CIAFOILYSA-N
XLogP6.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(2-chlorophenyl)methylidene]-N-(3-ethoxypropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373958
(2E)-2-[(2-chlorophenyl)methylidene]-N-[3-[ethyl(propyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6069942
(2E)-2-[(2-chlorophenyl)methylidene]-N-[(1S,2S)-2-methylcyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697092
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 4287050
(2E)-2-[(2-fluorophenyl)methylidene]-N-[2-(4-methylphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373872
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
(2E)-N-[3-(diethylamino)propyl]-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6010077
(2E)-2-[(2-chlorophenyl)methylidene]-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 6000737

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373944) is (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCc3ccccc3Cl)ccc2S/C1=C/c1ccccc1Cl.
What is the InChIKey of (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is MNFDYJMUHCJCLG-CIAFOILYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2S/c24-17-7-3-1-5-14(17)12-21-23(29)27-19-11-15(9-10-20(19)30-21)22(28)26-13-16-6-2-4-8-18(16)25/h1-12H,13H2,(H,26,28)(H,27,29)/b21-12+.
What are the key properties of (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(2-chlorophenyl)methyl]-2-[(2-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).