2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid

C6H4F3N3O3S — CID 54126710

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid
SMILESNc1nc(C(=NOC(F)(F)F)C(=O)O)cs1
InChIInChI=1S/C6H4F3N3O3S/c7-6(8,9)15-12-3(4(13)14)2-1-16-5(10)11-2/h1H,(H2,10,11)(H,13,14)
InChIKeyNRLYXNGQLZOOEU-UHFFFAOYSA-N
MW255.18 g/mol
LogP1.05
Rot. Bonds3

About 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid

2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid (PubChem CID 54126710) has the molecular formula C6H4F3N3O3S and a molecular weight of 255.18 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid
PubChem CID54126710
Molecular FormulaC6H4F3N3O3S
Molecular Weight255.18 g/mol
Exact Mass254.99
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid
SMILESNc1nc(C(=NOC(F)(F)F)C(=O)O)cs1
InChIInChI=1S/C6H4F3N3O3S/c7-6(8,9)15-12-3(4(13)14)2-1-16-5(10)11-2/h1H,(H2,10,11)(H,13,14)
InChIKeyNRLYXNGQLZOOEU-UHFFFAOYSA-N
XLogP1.05
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid (CID 54126710) is 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid is Nc1nc(C(=NOC(F)(F)F)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid?
The InChIKey is NRLYXNGQLZOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O3S/c7-6(8,9)15-12-3(4(13)14)2-1-16-5(10)11-2/h1H,(H2,10,11)(H,13,14).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid has a molecular weight of 255.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetic acid is sourced from PubChem (CID 54126710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).