5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid

C25H23ClN6O7S — CID 90291147

IUPAC5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESNN=N/C(N)=N\c1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3ccc(C(=O)O)s3)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN6O7S/c26-19-11-17(39-24(38)15-1-5-16(6-2-15)29-25(27)30-31-28)7-3-14(19)4-10-21(33)32(13-22(34)35)12-18-8-9-20(40-18)23(36)37/h1-3,5-9,11H,4,10,12-13H2,(H,34,35)(H,36,37)(H4,27,28,29,30)
InChIKeySYFPLWPKBWXHQC-UHFFFAOYSA-N
MW587.01 g/mol
LogP3.64
Rot. Bonds11

About 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid

5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90291147) has the molecular formula C25H23ClN6O7S and a molecular weight of 587.01 g/mol. Its IUPAC name is 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID90291147
Molecular FormulaC25H23ClN6O7S
Molecular Weight587.01 g/mol
Exact Mass586.10
IUPAC Name5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid
SMILESNN=N/C(N)=N\c1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3ccc(C(=O)O)s3)c(Cl)c2)cc1
InChIInChI=1S/C25H23ClN6O7S/c26-19-11-17(39-24(38)15-1-5-16(6-2-15)29-25(27)30-31-28)7-3-14(19)4-10-21(33)32(13-22(34)35)12-18-8-9-20(40-18)23(36)37/h1-3,5-9,11H,4,10,12-13H2,(H,34,35)(H,36,37)(H4,27,28,29,30)
InChIKeySYFPLWPKBWXHQC-UHFFFAOYSA-N
XLogP3.64
TPSA210.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.01
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid (CID 90291147) is 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid is NN=N/C(N)=N\c1ccc(C(=O)Oc2ccc(CCC(=O)N(CC(=O)O)Cc3ccc(C(=O)O)s3)c(Cl)c2)cc1.
What is the InChIKey of 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SYFPLWPKBWXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O7S/c26-19-11-17(39-24(38)15-1-5-16(6-2-15)29-25(27)30-31-28)7-3-14(19)4-10-21(33)32(13-22(34)35)12-18-8-9-20(40-18)23(36)37/h1-3,5-9,11H,4,10,12-13H2,(H,34,35)(H,36,37)(H4,27,28,29,30).
What are the key properties of 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 587.01 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[4-[[amino-(aminodiazenyl)methylidene]amino]benzoyl]oxy-2-chlorophenyl]propanoyl-(carboxymethyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90291147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).