4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

C15H21N4O3S2+ — CID 89347117

IUPAC4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCNc1ccc(/N=N/c2sc(C)c[n+]2CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C15H20N4O3S2/c1-12-11-19(9-3-4-10-24(20,21)22)15(23-12)18-17-14-7-5-13(16-2)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21,22)/p+1
InChIKeyWCBPJYRHRNHNBG-UHFFFAOYSA-O
MW369.49 g/mol
LogP3.47
Rot. Bonds8

About 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 89347117) has the molecular formula C15H21N4O3S2+ and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID89347117
Molecular FormulaC15H21N4O3S2+
Molecular Weight369.49 g/mol
Exact Mass369.10
IUPAC Name4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCNc1ccc(/N=N/c2sc(C)c[n+]2CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C15H20N4O3S2/c1-12-11-19(9-3-4-10-24(20,21)22)15(23-12)18-17-14-7-5-13(16-2)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21,22)/p+1
InChIKeyWCBPJYRHRNHNBG-UHFFFAOYSA-O
XLogP3.47
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 89347117) is 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is CNc1ccc(/N=N/c2sc(C)c[n+]2CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is WCBPJYRHRNHNBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3S2/c1-12-11-19(9-3-4-10-24(20,21)22)15(23-12)18-17-14-7-5-13(16-2)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,21,22)/p+1.
What are the key properties of 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 369.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[[4-(methylamino)phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 89347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).