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

C14H7F3N4O3S — CID 7985796

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H7F3N4O3S/c15-6-3-8-12(11(17)10(6)16)21-14(25-8)20-9(22)5-24-13(23)7-4-18-1-2-19-7/h1-4H,5H2,(H,20,21,22)
InChIKeyBLXIXSNCBRFCIO-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.30
Rot. Bonds4

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

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate (PubChem CID 7985796) has the molecular formula C14H7F3N4O3S and a molecular weight of 368.30 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate
PubChem CID7985796
Molecular FormulaC14H7F3N4O3S
Molecular Weight368.30 g/mol
Exact Mass368.02
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C14H7F3N4O3S/c15-6-3-8-12(11(17)10(6)16)21-14(25-8)20-9(22)5-24-13(23)7-4-18-1-2-19-7/h1-4H,5H2,(H,20,21,22)
InChIKeyBLXIXSNCBRFCIO-UHFFFAOYSA-N
XLogP2.30
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.30
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] pyrazine-2-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate (CID 7985796) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)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] pyrazine-2-carboxylate?
The InChIKey is BLXIXSNCBRFCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N4O3S/c15-6-3-8-12(11(17)10(6)16)21-14(25-8)20-9(22)5-24-13(23)7-4-18-1-2-19-7/h1-4H,5H2,(H,20,21,22).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyrazine-2-carboxylate has a molecular weight of 368.30 g/mol, XLogP of 2.30, 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] pyrazine-2-carboxylate is sourced from PubChem (CID 7985796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).