(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide

C28H26N2O3S — CID 92657064

About (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide

(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide (PubChem CID 92657064) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657064
• Molecular Formula: C28H26N2O3S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.17
• IUPAC Name: (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccccc1/C=C1/Sc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2N(C)C1=O
• InChI: InChI=1S/C28H26N2O3S/c1-30-23-16-20(27(31)29-22-12-7-10-18-8-3-5-11-21(18)22)14-15-25(23)34-26(28(30)32)17-19-9-4-6-13-24(19)33-2/h3-6,8-9,11,13-17,22H,7,10,12H2,1-2H3,(H,29,31)/b26-17+/t22-/m0/s1
• InChIKey: FFIAVRCWRJYDIE-KDPMPHTCSA-N
• XLogP: 5.61
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide (CID 92657064) is (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide.

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

The canonical SMILES for (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide is COc1ccccc1/C=C1/Sc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2N(C)C1=O.

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

The InChIKey is FFIAVRCWRJYDIE-KDPMPHTCSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-30-23-16-20(27(31)29-22-12-7-10-18-8-3-5-11-21(18)22)14-15-25(23)34-26(28(30)32)17-19-9-4-6-13-24(19)33-2/h3-6,8-9,11,13-17,22H,7,10,12H2,1-2H3,(H,29,31)/b26-17+/t22-/m0/s1.

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

(2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).