[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate

C24H16Br2N2O7S2 — CID 123856607

About [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate

[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate (PubChem CID 123856607) has the molecular formula C24H16Br2N2O7S2 and a molecular weight of 668.34 g/mol. Its IUPAC name is [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
• PubChem CID: 123856607
• Molecular Formula: C24H16Br2N2O7S2
• Molecular Weight: 668.34 g/mol
• Exact Mass: 665.88
• IUPAC Name: [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate
• SMILES: CC(=O)Oc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(Br)cccc4Br)ccc3NC2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16Br2N2O7S2/c1-13(29)35-21-8-5-14(9-20(21)28(31)32)10-23-24(30)27-19-7-6-15(11-22(19)36-23)37(33,34)12-16-17(25)3-2-4-18(16)26/h2-11H,12H2,1H3,(H,27,30)
• InChIKey: IWOJOJPHHOVJOZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 132.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.34
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?

The IUPAC name of [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate (CID 123856607) is [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate.

What is the SMILES notation for [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?

The canonical SMILES for [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate is CC(=O)Oc1ccc(C=C2Sc3cc(S(=O)(=O)Cc4c(Br)cccc4Br)ccc3NC2=O)cc1[N+](=O)[O-].

What is the InChIKey of [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?

The InChIKey is IWOJOJPHHOVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2N2O7S2/c1-13(29)35-21-8-5-14(9-20(21)28(31)32)10-23-24(30)27-19-7-6-15(11-22(19)36-23)37(33,34)12-16-17(25)3-2-4-18(16)26/h2-11H,12H2,1H3,(H,27,30).

What are the key properties of [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate?

[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate has a molecular weight of 668.34 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]-2-nitrophenyl] acetate is sourced from PubChem (CID 123856607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).