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

C23H24N6O6S — CID 59274261

IUPAC2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
SMILESCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1
InChIInChI=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+
InChIKeyGFFIBZMHCAUWJH-OCEACIFDSA-N
MW512.55 g/mol
LogP4.93
Rot. Bonds11

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 Name2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
PubChem CID59274261
Molecular FormulaC23H24N6O6S
Molecular Weight512.55 g/mol
Exact Mass512.15
IUPAC Name2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
SMILESCCN(CCC(=O)OCC(C)=O)c1ccc(/N=N/c2snc3ccc([N+](=O)[O-])cc23)c(NC(C)=O)c1
InChIInChI=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+
InChIKeyGFFIBZMHCAUWJH-OCEACIFDSA-N
XLogP4.93
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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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).