(2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one

C26H21BrN2O2S — CID 46372943

About (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one

(2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 46372943) has the molecular formula C26H21BrN2O2S and a molecular weight of 505.44 g/mol. Its IUPAC name is (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
• PubChem CID: 46372943
• Molecular Formula: C26H21BrN2O2S
• Molecular Weight: 505.44 g/mol
• Exact Mass: 504.05
• IUPAC Name: (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
• SMILES: O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21)N1CCc2ccccc2C1
• InChI: InChI=1S/C26H21BrN2O2S/c27-21-9-5-6-18(14-21)15-24-26(31)29(22-10-3-4-11-23(22)32-24)17-25(30)28-13-12-19-7-1-2-8-20(19)16-28/h1-11,14-15H,12-13,16-17H2/b24-15+
• InChIKey: LBZHMOHGCZEQSS-BUVRLJJBSA-N
• XLogP: 5.51
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?

The IUPAC name of (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one (CID 46372943) is (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one.

What is the SMILES notation for (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?

The canonical SMILES for (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one is O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)Sc2ccccc21)N1CCc2ccccc2C1.

What is the InChIKey of (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?

The InChIKey is LBZHMOHGCZEQSS-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H21BrN2O2S/c27-21-9-5-6-18(14-21)15-24-26(31)29(22-10-3-4-11-23(22)32-24)17-25(30)28-13-12-19-7-1-2-8-20(19)16-28/h1-11,14-15H,12-13,16-17H2/b24-15+.

What are the key properties of (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one?

(2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 505.44 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3-bromophenyl)methylidene]-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 46372943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).