[[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate

C7H5F3N2O3S — CID 178067216

IUPAC[[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Cc1nccs1)NOC(=O)C(F)(F)F
InChIInChI=1S/C7H5F3N2O3S/c8-7(9,10)6(14)15-12-4(13)3-5-11-1-2-16-5/h1-2H,3H2,(H,12,13)
InChIKeyAPXJVOPXVLTSNQ-UHFFFAOYSA-N
MW254.19 g/mol
LogP0.82
Rot. Bonds2

About [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate

[[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate (PubChem CID 178067216) has the molecular formula C7H5F3N2O3S and a molecular weight of 254.19 g/mol. Its IUPAC name is [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate
PubChem CID178067216
Molecular FormulaC7H5F3N2O3S
Molecular Weight254.19 g/mol
Exact Mass254.00
IUPAC Name[[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(Cc1nccs1)NOC(=O)C(F)(F)F
InChIInChI=1S/C7H5F3N2O3S/c8-7(9,10)6(14)15-12-4(13)3-5-11-1-2-16-5/h1-2H,3H2,(H,12,13)
InChIKeyAPXJVOPXVLTSNQ-UHFFFAOYSA-N
XLogP0.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate (CID 178067216) is [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate is O=C(Cc1nccs1)NOC(=O)C(F)(F)F.
What is the InChIKey of [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is APXJVOPXVLTSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3S/c8-7(9,10)6(14)15-12-4(13)3-5-11-1-2-16-5/h1-2H,3H2,(H,12,13).
What are the key properties of [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate?
[[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 254.19 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1,3-thiazol-2-yl)acetyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178067216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).