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

C15H9F3N4O3S — CID 2344874

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cn1
InChIInChI=1S/C15H9F3N4O3S/c1-6-3-20-8(4-19-6)14(24)25-5-10(23)21-15-22-13-9(26-15)2-7(16)11(17)12(13)18/h2-4H,5H2,1H3,(H,21,22,23)
InChIKeyWBRGLVVOVJJQND-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.61
Rot. Bonds4

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

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2344874) has the molecular formula C15H9F3N4O3S and a molecular weight of 382.32 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2344874
Molecular FormulaC15H9F3N4O3S
Molecular Weight382.32 g/mol
Exact Mass382.03
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cn1
InChIInChI=1S/C15H9F3N4O3S/c1-6-3-20-8(4-19-6)14(24)25-5-10(23)21-15-22-13-9(26-15)2-7(16)11(17)12(13)18/h2-4H,5H2,1H3,(H,21,22,23)
InChIKeyWBRGLVVOVJJQND-UHFFFAOYSA-N
XLogP2.61
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate (CID 2344874) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)cn1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is WBRGLVVOVJJQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3S/c1-6-3-20-8(4-19-6)14(24)25-5-10(23)21-15-22-13-9(26-15)2-7(16)11(17)12(13)18/h2-4H,5H2,1H3,(H,21,22,23).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 382.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).