N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C19H12N4O7S — CID 16559120

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 16559120) has the molecular formula C19H12N4O7S and a molecular weight of 440.39 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
• PubChem CID: 16559120
• Molecular Formula: C19H12N4O7S
• Molecular Weight: 440.39 g/mol
• Exact Mass: 440.04
• IUPAC Name: N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
• SMILES: O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C19H12N4O7S/c24-15(8-22-17(25)9-2-1-3-11(23(27)28)16(9)18(22)26)21-19-20-10-6-12-13(7-14(10)31-19)30-5-4-29-12/h1-3,6-7H,4-5,8H2,(H,20,21,24)
• InChIKey: HCTXUDXPLDYSBB-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.39
LogP ≤ 5	2.21
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 16559120) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

The InChIKey is HCTXUDXPLDYSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O7S/c24-15(8-22-17(25)9-2-1-3-11(23(27)28)16(9)18(22)26)21-19-20-10-6-12-13(7-14(10)31-19)30-5-4-29-12/h1-3,6-7H,4-5,8H2,(H,20,21,24).

What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 440.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 16559120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).