potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate

C14H13KN2O4S4 — CID 23686074

About potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate

potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (PubChem CID 23686074) has the molecular formula C14H13KN2O4S4 and a molecular weight of 440.63 g/mol. Its IUPAC name is potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.

Molecular Properties

• Compound Name: potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
• PubChem CID: 23686074
• Molecular Formula: C14H13KN2O4S4
• Molecular Weight: 440.63 g/mol
• Exact Mass: 439.94
• IUPAC Name: potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
• SMILES: CCN1/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)Sc2ccccc21.[K+]
• InChI: InChI=1S/C14H14N2O4S4.K/c1-2-15-9-5-3-4-6-10(9)22-13(15)11-12(17)16(14(21)23-11)7-8-24(18,19)20;/h3-6H,2,7-8H2,1H3,(H,18,19,20);/q;+1/p-1/b13-11+
• InChIKey: FONYXZUOCMKKGX-BNSHTTSQSA-M
• XLogP: -0.80
• TPSA: 80.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?

The IUPAC name of potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (CID 23686074) is potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.

What is the SMILES notation for potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?

The canonical SMILES for potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is CCN1/C(=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)Sc2ccccc21.[K+].

What is the InChIKey of potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?

The InChIKey is FONYXZUOCMKKGX-BNSHTTSQSA-M. The full InChI is InChI=1S/C14H14N2O4S4.K/c1-2-15-9-5-3-4-6-10(9)22-13(15)11-12(17)16(14(21)23-11)7-8-24(18,19)20;/h3-6H,2,7-8H2,1H3,(H,18,19,20);/q;+1/p-1/b13-11+;.

What are the key properties of potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?

potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate has a molecular weight of 440.63 g/mol, XLogP of -0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 2-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is sourced from PubChem (CID 23686074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).