sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate

C17H10F3N2NaO4S4 — CID 44561738

About sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate

sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate (PubChem CID 44561738) has the molecular formula C17H10F3N2NaO4S4 and a molecular weight of 514.53 g/mol. Its IUPAC name is sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate
• PubChem CID: 44561738
• Molecular Formula: C17H10F3N2NaO4S4
• Molecular Weight: 514.53 g/mol
• Exact Mass: 513.94
• IUPAC Name: sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate
• SMILES: O=C1C(C(=S)Nc2ccc(S(=O)(=O)[O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1.[Na+]
• InChI: InChI=1S/C17H11F3N2O4S4.Na/c18-17(19,20)9-2-1-3-11(8-9)22-15(23)13(29-16(22)28)14(27)21-10-4-6-12(7-5-10)30(24,25)26;/h1-8,13H,(H,21,27)(H,24,25,26);/q;+1/p-1
• InChIKey: LYLLWPOBZIAIDO-UHFFFAOYSA-M
• XLogP: 0.79
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', '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 sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate?

The IUPAC name of sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate (CID 44561738) is sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate.

What is the SMILES notation for sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate?

The canonical SMILES for sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate is O=C1C(C(=S)Nc2ccc(S(=O)(=O)[O-])cc2)SC(=S)N1c1cccc(C(F)(F)F)c1.[Na+].

What is the InChIKey of sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate?

The InChIKey is LYLLWPOBZIAIDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11F3N2O4S4.Na/c18-17(19,20)9-2-1-3-11(8-9)22-15(23)13(29-16(22)28)14(27)21-10-4-6-12(7-5-10)30(24,25)26;/h1-8,13H,(H,21,27)(H,24,25,26);/q;+1/p-1.

What are the key properties of sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate?

sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate has a molecular weight of 514.53 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-5-carbothioyl]amino]benzenesulfonate is sourced from PubChem (CID 44561738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).