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

C25H20Br2N2O5S2 — CID 90075012

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

methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate (PubChem CID 90075012) has the molecular formula C25H20Br2N2O5S2 and a molecular weight of 652.39 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
• PubChem CID: 90075012
• Molecular Formula: C25H20Br2N2O5S2
• Molecular Weight: 652.39 g/mol
• Exact Mass: 649.92
• IUPAC Name: methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate
• SMILES: COC(=O)CNc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4Br)cc3NC2=O)cc1
• InChI: InChI=1S/C25H20Br2N2O5S2/c1-34-24(30)13-28-16-7-5-15(6-8-16)11-23-25(31)29-21-12-17(9-10-22(21)35-23)36(32,33)14-18-19(26)3-2-4-20(18)27/h2-12,28H,13-14H2,1H3,(H,29,31)/b23-11+
• InChIKey: KGIFCONSEQBSHQ-FOKLQQMPSA-N
• XLogP: 5.86
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.39
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate (CID 90075012) is methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate.

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

The canonical SMILES for methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate is COC(=O)CNc1ccc(/C=C2/Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4Br)cc3NC2=O)cc1.

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

The InChIKey is KGIFCONSEQBSHQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C25H20Br2N2O5S2/c1-34-24(30)13-28-16-7-5-15(6-8-16)11-23-25(31)29-21-12-17(9-10-22(21)35-23)36(32,33)14-18-19(26)3-2-4-20(18)27/h2-12,28H,13-14H2,1H3,(H,29,31)/b23-11+.

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

methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate has a molecular weight of 652.39 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-[6-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4H-1,4-benzothiazin-2-ylidene]methyl]anilino]acetate is sourced from PubChem (CID 90075012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).