[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C18H13Br2N3O6S — CID 98418174

About [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 98418174) has the molecular formula C18H13Br2N3O6S and a molecular weight of 559.19 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

• Compound Name: [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
• PubChem CID: 98418174
• Molecular Formula: C18H13Br2N3O6S
• Molecular Weight: 559.19 g/mol
• Exact Mass: 556.89
• IUPAC Name: [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
• SMILES: O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
• InChI: InChI=1S/C18H13Br2N3O6S/c19-10-5-9(23(27)28)6-11(20)17(10)22-15(24)8-29-16(25)7-14-18(26)21-12-3-1-2-4-13(12)30-14/h1-6,14H,7-8H2,(H,21,26)(H,22,24)/t14-/m1/s1
• InChIKey: GKISKCHQFRMRLV-CQSZACIVSA-N
• XLogP: 4.10
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.19
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 98418174) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br.

What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

The InChIKey is GKISKCHQFRMRLV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13Br2N3O6S/c19-10-5-9(23(27)28)6-11(20)17(10)22-15(24)8-29-16(25)7-14-18(26)21-12-3-1-2-4-13(12)30-14/h1-6,14H,7-8H2,(H,21,26)(H,22,24)/t14-/m1/s1.

What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 559.19 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 98418174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).