(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

C27H25Br2N3O3S2 — CID 71078198

About (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one

(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (PubChem CID 71078198) has the molecular formula C27H25Br2N3O3S2 and a molecular weight of 663.46 g/mol. Its IUPAC name is (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
• PubChem CID: 71078198
• Molecular Formula: C27H25Br2N3O3S2
• Molecular Weight: 663.46 g/mol
• Exact Mass: 660.97
• IUPAC Name: (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
• SMILES: CN1CCN(c2ccc(/C=C3/Sc4cc(S(=O)(=O)Cc5c(Br)cccc5Br)ccc4NC3=O)cc2)CC1
• InChI: InChI=1S/C27H25Br2N3O3S2/c1-31-11-13-32(14-12-31)19-7-5-18(6-8-19)15-26-27(33)30-24-10-9-20(16-25(24)36-26)37(34,35)17-21-22(28)3-2-4-23(21)29/h2-10,15-16H,11-14,17H2,1H3,(H,30,33)/b26-15+
• InChIKey: KKVLBSSXIZIFPT-CVKSISIWSA-N
• XLogP: 6.02
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.46
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?

The IUPAC name of (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one (CID 71078198) is (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one.

What is the SMILES notation for (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?

The canonical SMILES for (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is CN1CCN(c2ccc(/C=C3/Sc4cc(S(=O)(=O)Cc5c(Br)cccc5Br)ccc4NC3=O)cc2)CC1.

What is the InChIKey of (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?

The InChIKey is KKVLBSSXIZIFPT-CVKSISIWSA-N. The full InChI is InChI=1S/C27H25Br2N3O3S2/c1-31-11-13-32(14-12-31)19-7-5-18(6-8-19)15-26-27(33)30-24-10-9-20(16-25(24)36-26)37(34,35)17-21-22(28)3-2-4-23(21)29/h2-10,15-16H,11-14,17H2,1H3,(H,30,33)/b26-15+.

What are the key properties of (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one?

(2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one has a molecular weight of 663.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-7-[(2,6-dibromophenyl)methylsulfonyl]-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 71078198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).