(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

C23H19N3O2S — CID 24789623

IUPAC(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccn4)cc3NC2=O)cc1
InChIInChI=1S/C23H19N3O2S/c1-15-5-7-16(8-6-15)12-21-23(28)26-19-13-17(9-10-20(19)29-21)22(27)25-14-18-4-2-3-11-24-18/h2-13H,14H2,1H3,(H,25,27)(H,26,28)/b21-12+
InChIKeyOISRMMKUHRLRSE-CIAFOILYSA-N
MW401.49 g/mol
LogP4.41
Rot. Bonds4

About (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 24789623) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID24789623
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccn4)cc3NC2=O)cc1
InChIInChI=1S/C23H19N3O2S/c1-15-5-7-16(8-6-15)12-21-23(28)26-19-13-17(9-10-20(19)29-21)22(27)25-14-18-4-2-3-11-24-18/h2-13H,14H2,1H3,(H,25,27)(H,26,28)/b21-12+
InChIKeyOISRMMKUHRLRSE-CIAFOILYSA-N
XLogP4.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 24789623) is (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is Cc1ccc(/C=C2/Sc3ccc(C(=O)NCc4ccccn4)cc3NC2=O)cc1.
What is the InChIKey of (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is OISRMMKUHRLRSE-CIAFOILYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-15-5-7-16(8-6-15)12-21-23(28)26-19-13-17(9-10-20(19)29-21)22(27)25-14-18-4-2-3-11-24-18/h2-13H,14H2,1H3,(H,25,27)(H,26,28)/b21-12+.
What are the key properties of (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylphenyl)methylidene]-3-oxo-N-(pyridin-2-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 24789623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).