[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

C19H16N4O7S2 — CID 55309752

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (PubChem CID 55309752) has the molecular formula C19H16N4O7S2 and a molecular weight of 476.49 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

Molecular Properties

• Compound Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
• PubChem CID: 55309752
• Molecular Formula: C19H16N4O7S2
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.05
• IUPAC Name: [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
• SMILES: CC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C19H16N4O7S2/c1-11(17(24)20-13-3-2-4-14(10-13)23(26)27)30-18(25)12-5-6-15-16(9-12)31-19-21-32(28,29)8-7-22(15)19/h2-6,9-11H,7-8H2,1H3,(H,20,24)
• InChIKey: NHICGKXVGVISMJ-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 148.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate (CID 55309752) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate.

What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is CC(OC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(=O)Nc1cccc([N+](=O)[O-])c1.

What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

The InChIKey is NHICGKXVGVISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7S2/c1-11(17(24)20-13-3-2-4-14(10-13)23(26)27)30-18(25)12-5-6-15-16(9-12)31-19-21-32(28,29)8-7-22(15)19/h2-6,9-11H,7-8H2,1H3,(H,20,24).

What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate?

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate is sourced from PubChem (CID 55309752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).