4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C28H20N4O4S2 — CID 23942168

About 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 23942168) has the molecular formula C28H20N4O4S2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 23942168
• Molecular Formula: C28H20N4O4S2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.09
• IUPAC Name: 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C28H20N4O4S2/c33-26(29-21-10-6-19(7-11-21)18-4-2-1-3-5-18)17-37-28-31-24-15-12-22(16-25(24)38-28)30-27(34)20-8-13-23(14-9-20)32(35)36/h1-16H,17H2,(H,29,33)(H,30,34)
• InChIKey: XGEGUOGGZZNJDO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	6.85
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 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 23942168) is 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is XGEGUOGGZZNJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4S2/c33-26(29-21-10-6-19(7-11-21)18-4-2-1-3-5-18)17-37-28-31-24-15-12-22(16-25(24)38-28)30-27(34)20-8-13-23(14-9-20)32(35)36/h1-16H,17H2,(H,29,33)(H,30,34).

What are the key properties of 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 540.63 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 23942168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).