potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate

C19H15KN2O5S2Se — CID 59937868

About potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate

potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate (PubChem CID 59937868) has the molecular formula C19H15KN2O5S2Se and a molecular weight of 533.53 g/mol. Its IUPAC name is potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate
• PubChem CID: 59937868
• Molecular Formula: C19H15KN2O5S2Se
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.92
• IUPAC Name: potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate
• SMILES: CCN1C(=O)/C(=C2/Oc3ccc(-c4ccccc4)cc3N2CS(=O)(=O)[O-])[Se]C1=S.[K+]
• InChI: InChI=1S/C19H16N2O5S2Se.K/c1-2-20-17(22)16(29-19(20)27)18-21(11-28(23,24)25)14-10-13(8-9-15(14)26-18)12-6-4-3-5-7-12;/h3-10H,2,11H2,1H3,(H,23,24,25);/q;+1/p-1/b18-16-
• InChIKey: SWYPLTBYODGXIB-FTUZMNKQSA-M
• XLogP: -0.92
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate?

The IUPAC name of potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate (CID 59937868) is potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate.

What is the SMILES notation for potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate?

The canonical SMILES for potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate is CCN1C(=O)/C(=C2/Oc3ccc(-c4ccccc4)cc3N2CS(=O)(=O)[O-])[Se]C1=S.[K+].

What is the InChIKey of potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate?

The InChIKey is SWYPLTBYODGXIB-FTUZMNKQSA-M. The full InChI is InChI=1S/C19H16N2O5S2Se.K/c1-2-20-17(22)16(29-19(20)27)18-21(11-28(23,24)25)14-10-13(8-9-15(14)26-18)12-6-4-3-5-7-12;/h3-10H,2,11H2,1H3,(H,23,24,25);/q;+1/p-1/b18-16-;.

What are the key properties of potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate?

potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate has a molecular weight of 533.53 g/mol, XLogP of -0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate is sourced from PubChem (CID 59937868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).