(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide

C27H26N2O3S — CID 92697023

About (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 92697023) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92697023
• Molecular Formula: C27H26N2O3S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.17
• IUPAC Name: (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(/C=C2/Sc3ccc(C(=O)N[C@H](C)CCc4ccccc4)cc3NC2=O)cc1
• InChI: InChI=1S/C27H26N2O3S/c1-18(8-9-19-6-4-3-5-7-19)28-26(30)21-12-15-24-23(17-21)29-27(31)25(33-24)16-20-10-13-22(32-2)14-11-20/h3-7,10-18H,8-9H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t18-/m1/s1
• InChIKey: MGTHCJCAAKIWLT-OAKZWBAKSA-N
• XLogP: 5.53
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide (CID 92697023) is (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2/Sc3ccc(C(=O)N[C@H](C)CCc4ccccc4)cc3NC2=O)cc1.

What is the InChIKey of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is MGTHCJCAAKIWLT-OAKZWBAKSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-18(8-9-19-6-4-3-5-7-19)28-26(30)21-12-15-24-23(17-21)29-27(31)25(33-24)16-20-10-13-22(32-2)14-11-20/h3-7,10-18H,8-9H2,1-2H3,(H,28,30)(H,29,31)/b25-16+/t18-/m1/s1.

What are the key properties of (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide?

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[(2R)-4-phenylbutan-2-yl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92697023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).