[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate

C15H8F3N3O4S — CID 7803196

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C15H8F3N3O4S/c16-7-5-9-13(12(18)11(7)17)20-15(26-9)19-10(22)6-25-14(23)8-3-1-2-4-21(8)24/h1-5H,6H2,(H,19,20,22)
InChIKeyOTTRJTWVUQGSNC-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.14
Rot. Bonds4

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803196) has the molecular formula C15H8F3N3O4S and a molecular weight of 383.31 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803196
Molecular FormulaC15H8F3N3O4S
Molecular Weight383.31 g/mol
Exact Mass383.02
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(COC(=O)c1cccc[n+]1[O-])Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C15H8F3N3O4S/c16-7-5-9-13(12(18)11(7)17)20-15(26-9)19-10(22)6-25-14(23)8-3-1-2-4-21(8)24/h1-5H,6H2,(H,19,20,22)
InChIKeyOTTRJTWVUQGSNC-UHFFFAOYSA-N
XLogP2.14
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7803196) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate is O=C(COC(=O)c1cccc[n+]1[O-])Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is OTTRJTWVUQGSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4S/c16-7-5-9-13(12(18)11(7)17)20-15(26-9)19-10(22)6-25-14(23)8-3-1-2-4-21(8)24/h1-5H,6H2,(H,19,20,22).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 383.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).