[2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid

C15H11AsClN3O4S2 — CID 102039635

IUPAC[2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid
SMILESO=C1C(/N=N/c2ccccc2[As](=O)(O)O)SC(=S)N1c1ccccc1Cl
InChIInChI=1S/C15H11AsClN3O4S2/c17-10-6-2-4-8-12(10)20-14(21)13(26-15(20)25)19-18-11-7-3-1-5-9(11)16(22,23)24/h1-8,13H,(H2,22,23,24)/b19-18+
InChIKeyHWENHLYAPYJXKA-VHEBQXMUSA-N
MW471.78 g/mol
LogP2.38
Rot. Bonds4

About [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid

[2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid (PubChem CID 102039635) has the molecular formula C15H11AsClN3O4S2 and a molecular weight of 471.78 g/mol. Its IUPAC name is [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid.

Molecular Properties

Compound Name[2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid
PubChem CID102039635
Molecular FormulaC15H11AsClN3O4S2
Molecular Weight471.78 g/mol
Exact Mass470.91
IUPAC Name[2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid
SMILESO=C1C(/N=N/c2ccccc2[As](=O)(O)O)SC(=S)N1c1ccccc1Cl
InChIInChI=1S/C15H11AsClN3O4S2/c17-10-6-2-4-8-12(10)20-14(21)13(26-15(20)25)19-18-11-7-3-1-5-9(11)16(22,23)24/h1-8,13H,(H2,22,23,24)/b19-18+
InChIKeyHWENHLYAPYJXKA-VHEBQXMUSA-N
XLogP2.38
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.78
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid?
The IUPAC name of [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid (CID 102039635) is [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid.
What is the SMILES notation for [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid?
The canonical SMILES for [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid is O=C1C(/N=N/c2ccccc2[As](=O)(O)O)SC(=S)N1c1ccccc1Cl.
What is the InChIKey of [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid?
The InChIKey is HWENHLYAPYJXKA-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H11AsClN3O4S2/c17-10-6-2-4-8-12(10)20-14(21)13(26-15(20)25)19-18-11-7-3-1-5-9(11)16(22,23)24/h1-8,13H,(H2,22,23,24)/b19-18+.
What are the key properties of [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid?
[2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid has a molecular weight of 471.78 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]diazenyl]phenyl]arsonic acid is sourced from PubChem (CID 102039635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).