3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate

C13H16N4O4S2 — CID 148712656

IUPAC3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
SMILESCN(CCCOS(=O)(=O)[O-])c1ccc(/N=N/c2[nH+]ccs2)cc1
InChIInChI=1S/C13H16N4O4S2/c1-17(8-2-9-21-23(18,19)20)12-5-3-11(4-6-12)15-16-13-14-7-10-22-13/h3-7,10H,2,8-9H2,1H3,(H,18,19,20)/b16-15+
InChIKeyNXNHSIGLXCJDAS-FOCLMDBBSA-N
MW356.43 g/mol
LogP2.28
Rot. Bonds8

About 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate

3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate (PubChem CID 148712656) has the molecular formula C13H16N4O4S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate.

Molecular Properties

Compound Name3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
PubChem CID148712656
Molecular FormulaC13H16N4O4S2
Molecular Weight356.43 g/mol
Exact Mass356.06
IUPAC Name3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate
SMILESCN(CCCOS(=O)(=O)[O-])c1ccc(/N=N/c2[nH+]ccs2)cc1
InChIInChI=1S/C13H16N4O4S2/c1-17(8-2-9-21-23(18,19)20)12-5-3-11(4-6-12)15-16-13-14-7-10-22-13/h3-7,10H,2,8-9H2,1H3,(H,18,19,20)/b16-15+
InChIKeyNXNHSIGLXCJDAS-FOCLMDBBSA-N
XLogP2.28
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
The IUPAC name of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate (CID 148712656) is 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate.
What is the SMILES notation for 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
The canonical SMILES for 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate is CN(CCCOS(=O)(=O)[O-])c1ccc(/N=N/c2[nH+]ccs2)cc1.
What is the InChIKey of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
The InChIKey is NXNHSIGLXCJDAS-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H16N4O4S2/c1-17(8-2-9-21-23(18,19)20)12-5-3-11(4-6-12)15-16-13-14-7-10-22-13/h3-7,10H,2,8-9H2,1H3,(H,18,19,20)/b16-15+.
What are the key properties of 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate?
3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate has a molecular weight of 356.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-(1,3-thiazol-3-ium-2-yldiazenyl)anilino]propyl sulfate is sourced from PubChem (CID 148712656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).