2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C27H16N4O5S2 — CID 23967279

About 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 23967279) has the molecular formula C27H16N4O5S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 23967279
• Molecular Formula: C27H16N4O5S2
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.06
• IUPAC Name: 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H16N4O5S2/c32-23(28-19-9-1-2-10-21(19)31(35)36)14-37-27-29-20-12-11-16(13-22(20)38-27)30-25(33)17-7-3-5-15-6-4-8-18(24(15)17)26(30)34/h1-13H,14H2,(H,28,32)
• InChIKey: IEPCGRUSYKEPFJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 23967279) is 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2s1)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

The InChIKey is IEPCGRUSYKEPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O5S2/c32-23(28-19-9-1-2-10-21(19)31(35)36)14-37-27-29-20-12-11-16(13-22(20)38-27)30-25(33)17-7-3-5-15-6-4-8-18(24(15)17)26(30)34/h1-13H,14H2,(H,28,32).

What are the key properties of 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?

2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 540.58 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 23967279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).