2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C23H13N5O7S2 — CID 126344062

About 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 126344062) has the molecular formula C23H13N5O7S2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 126344062
• Molecular Formula: C23H13N5O7S2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.03
• IUPAC Name: 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H13N5O7S2/c29-19(24-12-4-6-13(7-5-12)27(32)33)11-36-23-25-16-9-8-14(10-18(16)37-23)26-21(30)15-2-1-3-17(28(34)35)20(15)22(26)31/h1-10H,11H2,(H,24,29)
• InChIKey: ZQCDXAOXXVIIDQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 126344062) is 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is ZQCDXAOXXVIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N5O7S2/c29-19(24-12-4-6-13(7-5-12)27(32)33)11-36-23-25-16-9-8-14(10-18(16)37-23)26-21(30)15-2-1-3-17(28(34)35)20(15)22(26)31/h1-10H,11H2,(H,24,29).

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

2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 535.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 126344062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).