4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid

C25H24ClN7O7S — CID 90291204

IUPAC4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESNN=N/C(N)=N\c1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)ON)Cc3csc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClN7O7S/c26-19-10-18(39-24(38)16-1-5-17(6-2-16)30-25(27)31-32-28)7-3-15(19)4-8-21(34)33(12-22(35)40-29)11-14-9-20(23(36)37)41-13-14/h1-3,5-7,9-10,13H,4,8,11-12,29H2,(H,36,37)(H4,27,28,30,31)
InChIKeyDFLQDYFJAGKEAQ-UHFFFAOYSA-N
MW602.03 g/mol
LogP2.97
Rot. Bonds11

About 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid

4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90291204) has the molecular formula C25H24ClN7O7S and a molecular weight of 602.03 g/mol. Its IUPAC name is 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID90291204
Molecular FormulaC25H24ClN7O7S
Molecular Weight602.03 g/mol
Exact Mass601.11
IUPAC Name4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESNN=N/C(N)=N\c1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)ON)Cc3csc(C(=O)O)c3)c(Cl)c2)cc1
InChIInChI=1S/C25H24ClN7O7S/c26-19-10-18(39-24(38)16-1-5-17(6-2-16)30-25(27)31-32-28)7-3-15(19)4-8-21(34)33(12-22(35)40-29)11-14-9-20(23(36)37)41-13-14/h1-3,5-7,9-10,13H,4,8,11-12,29H2,(H,36,37)(H4,27,28,30,31)
InChIKeyDFLQDYFJAGKEAQ-UHFFFAOYSA-N
XLogP2.97
TPSA225.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.03
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid (CID 90291204) is 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid is NN=N/C(N)=N\c1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)ON)Cc3csc(C(=O)O)c3)c(Cl)c2)cc1.
What is the InChIKey of 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is DFLQDYFJAGKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O7S/c26-19-10-18(39-24(38)16-1-5-17(6-2-16)30-25(27)31-32-28)7-3-15(19)4-8-21(34)33(12-22(35)40-29)11-14-9-20(23(36)37)41-13-14/h1-3,5-7,9-10,13H,4,8,11-12,29H2,(H,36,37)(H4,27,28,30,31).
What are the key properties of 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid?
4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 602.03 g/mol, XLogP of 2.97, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(2-aminooxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90291204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).