[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate

C19H21N2O4S2+ — CID 90932017

IUPAC[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
SMILESCc1cc(OCCC[s+]2ccnc2N)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H21N2O4S2/c1-15-12-16(24-9-5-10-26-11-8-21-19(26)20)14-17(13-15)25-27(22,23)18-6-3-2-4-7-18/h2-4,6-8,11-14H,5,9-10H2,1H3,(H2,20,21)/q+1
InChIKeyDYVSCCICBCGLQM-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.96
Rot. Bonds8

About [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate

[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate (PubChem CID 90932017) has the molecular formula C19H21N2O4S2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
PubChem CID90932017
Molecular FormulaC19H21N2O4S2+
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
SMILESCc1cc(OCCC[s+]2ccnc2N)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H21N2O4S2/c1-15-12-16(24-9-5-10-26-11-8-21-19(26)20)14-17(13-15)25-27(22,23)18-6-3-2-4-7-18/h2-4,6-8,11-14H,5,9-10H2,1H3,(H2,20,21)/q+1
InChIKeyDYVSCCICBCGLQM-UHFFFAOYSA-N
XLogP3.96
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate
CID 87874202
[3-[2-(4-aminopyridin-1-ium-1-yl)ethoxy]-5-methylphenyl] pyrimidine-4-sulfonate
CID 58096318
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate
CID 25152184
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate
CID 25151784
N-[2-(3,5-dimethylphenoxy)ethyl]benzenesulfonamide
CID 30365872

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate?
The IUPAC name of [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate (CID 90932017) is [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate.
What is the SMILES notation for [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate?
The canonical SMILES for [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate is Cc1cc(OCCC[s+]2ccnc2N)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate?
The InChIKey is DYVSCCICBCGLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O4S2/c1-15-12-16(24-9-5-10-26-11-8-21-19(26)20)14-17(13-15)25-27(22,23)18-6-3-2-4-7-18/h2-4,6-8,11-14H,5,9-10H2,1H3,(H2,20,21)/q+1.
What are the key properties of [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate?
[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate has a molecular weight of 405.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate is sourced from PubChem (CID 90932017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).