(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde

C7H7F2N3O2S — CID 23038129

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
SMILESNc1nc(/C(C=O)=N/OCC(F)F)cs1
InChIInChI=1S/C7H7F2N3O2S/c8-6(9)2-14-12-4(1-13)5-3-15-7(10)11-5/h1,3,6H,2H2,(H2,10,11)/b12-4+
InChIKeyLWVBWKJGZVHVLJ-UUILKARUSA-N
MW235.21 g/mol
LogP0.91
Rot. Bonds5

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde (PubChem CID 23038129) has the molecular formula C7H7F2N3O2S and a molecular weight of 235.21 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
PubChem CID23038129
Molecular FormulaC7H7F2N3O2S
Molecular Weight235.21 g/mol
Exact Mass235.02
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
SMILESNc1nc(/C(C=O)=N/OCC(F)F)cs1
InChIInChI=1S/C7H7F2N3O2S/c8-6(9)2-14-12-4(1-13)5-3-15-7(10)11-5/h1,3,6H,2H2,(H2,10,11)/b12-4+
InChIKeyLWVBWKJGZVHVLJ-UUILKARUSA-N
XLogP0.91
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173407476
methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 173396102
2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
CID 54409344
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-chlorophenyl)methoxyimino]acetaldehyde
CID 173392395
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
CID 173328126
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
CID 173341288
[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
CID 173367453
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetaldehyde;methanol
CID 145366322
(3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142485189
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde (CID 23038129) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde is Nc1nc(/C(C=O)=N/OCC(F)F)cs1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde?
The InChIKey is LWVBWKJGZVHVLJ-UUILKARUSA-N. The full InChI is InChI=1S/C7H7F2N3O2S/c8-6(9)2-14-12-4(1-13)5-3-15-7(10)11-5/h1,3,6H,2H2,(H2,10,11)/b12-4+.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde has a molecular weight of 235.21 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde is sourced from PubChem (CID 23038129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).