2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate

C23H24N6O6S — CID 59274261

About 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate

2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate (PubChem CID 59274261) has the molecular formula C23H24N6O6S and a molecular weight of 512.55 g/mol. Its IUPAC name is 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate.

Molecular Properties

• Compound Name: 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
• PubChem CID: 59274261
• Molecular Formula: C23H24N6O6S
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.15
• IUPAC Name: 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
• SMILES: CCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1
• InChI: InChI=1S/C23H24N6O6S/c1-4-28(10-9-22(32)35-13-14(2)30)16-5-8-20(21(12-16)24-15(3)31)25-26-23-18-11-17(29(33)34)6-7-19(18)27-36-23/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,31)/b26-25+
• InChIKey: GFFIBZMHCAUWJH-OCEACIFDSA-N
• XLogP: 4.93
• TPSA: 156.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate?

The IUPAC name of 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate (CID 59274261) is 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate.

What is the SMILES notation for 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate?

The canonical SMILES for 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate is CCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1.

What is the InChIKey of 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate?

The InChIKey is GFFIBZMHCAUWJH-OCEACIFDSA-N. The full InChI is InChI=1S/C23H24N6O6S/c1-4-28(10-9-22(32)35-13-14(2)30)16-5-8-20(21(12-16)24-15(3)31)25-26-23-18-11-17(29(33)34)6-7-19(18)27-36-23/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,31)/b26-25+.

What are the key properties of 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate?

2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate has a molecular weight of 512.55 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate is sourced from PubChem (CID 59274261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).