3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

C23H28N4O3S2 — CID 87732009

IUPAC3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2CCCS(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-4-26(17-20-9-6-5-7-10-20)21-11-12-22(18(2)15-21)24-25-23-27(16-19(3)31-23)13-8-14-32(28,29)30/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3
InChIKeyKZSHLWCSZKPXGB-UHFFFAOYSA-N
MW472.64 g/mol
LogP5.03
Rot. Bonds10

About 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 87732009) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID87732009
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2CCCS(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C23H28N4O3S2/c1-4-26(17-20-9-6-5-7-10-20)21-11-12-22(18(2)15-21)24-25-23-27(16-19(3)31-23)13-8-14-32(28,29)30/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3
InChIKeyKZSHLWCSZKPXGB-UHFFFAOYSA-N
XLogP5.03
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': '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 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (CID 87732009) is 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is CCN(Cc1ccccc1)c1ccc(/N=N/c2sc(C)c[n+]2CCCS(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is KZSHLWCSZKPXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-4-26(17-20-9-6-5-7-10-20)21-11-12-22(18(2)15-21)24-25-23-27(16-19(3)31-23)13-8-14-32(28,29)30/h5-7,9-12,15-16H,4,8,13-14,17H2,1-3H3.
What are the key properties of 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 472.64 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[benzyl(ethyl)amino]-2-methylphenyl]diazenyl]-5-methyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 87732009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).