[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate

C24H21N3O4S2 — CID 170922550

IUPAC[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(C/N=N/c2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4S2/c1-2-30-23-15-18(13-14-22(23)31-33(28,29)20-11-7-4-8-12-20)16-25-27-24-26-21(17-32-24)19-9-5-3-6-10-19/h3-15,17H,2,16H2,1H3/b27-25+
InChIKeyAGSSDVSBXBEZOJ-IMVLJIQESA-N
MW479.58 g/mol
LogP6.26
Rot. Bonds9

About [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate

[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate (PubChem CID 170922550) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate
PubChem CID170922550
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(C/N=N/c2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H21N3O4S2/c1-2-30-23-15-18(13-14-22(23)31-33(28,29)20-11-7-4-8-12-20)16-25-27-24-26-21(17-32-24)19-9-5-3-6-10-19/h3-15,17H,2,16H2,1H3/b27-25+
InChIKeyAGSSDVSBXBEZOJ-IMVLJIQESA-N
XLogP6.26
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate (CID 170922550) is [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate is CCOc1cc(C/N=N/c2nc(-c3ccccc3)cs2)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate?
The InChIKey is AGSSDVSBXBEZOJ-IMVLJIQESA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-2-30-23-15-18(13-14-22(23)31-33(28,29)20-11-7-4-8-12-20)16-25-27-24-26-21(17-32-24)19-9-5-3-6-10-19/h3-15,17H,2,16H2,1H3/b27-25+.
What are the key properties of [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate?
[2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate has a molecular weight of 479.58 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)diazenyl]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 170922550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).