2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde

C9H13N3O2S — CID 54263586

IUPAC2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde
SMILESCCC(CON=CC=O)c1csc(N)n1
InChIInChI=1S/C9H13N3O2S/c1-2-7(5-14-11-3-4-13)8-6-15-9(10)12-8/h3-4,6-7H,2,5H2,1H3,(H2,10,12)
InChIKeyWIFHBCTZHIOTAB-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.42
Rot. Bonds6

About 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde

2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde (PubChem CID 54263586) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde
PubChem CID54263586
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde
SMILESCCC(CON=CC=O)c1csc(N)n1
InChIInChI=1S/C9H13N3O2S/c1-2-7(5-14-11-3-4-13)8-6-15-9(10)12-8/h3-4,6-7H,2,5H2,1H3,(H2,10,12)
InChIKeyWIFHBCTZHIOTAB-UHFFFAOYSA-N
XLogP1.42
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.42
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

2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid
CID 54442886
4-(1-aminopropyl)-1,3-thiazol-2-amine
CID 82415862
chloro 2-(2-amino-1,3-thiazol-4-yl)butanoate
CID 174643774
2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetaldehyde
CID 54337328
(2-amino-1,3-thiazol-4-yl) 2-(2-methylpropoxyimino)acetate
CID 151561122
4-(1-aminoethyl)-1,3-thiazol-2-amine
CID 64545491
4-(2,4-dimethylpentan-3-yl)-1,3-thiazol-2-amine
CID 130517444
4-(3-methylbutan-2-yl)-1,3-thiazol-2-amine
CID 58125052
4-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-thiazol-2-amine
CID 87544194
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyacetic acid
CID 13490301
[3-amino-2-(2-amino-1,3-thiazol-4-yl)-3-oxopropyl] 2,2-dimethylpropanoate
CID 88775732
4-[ethoxy(phenyl)methyl]-1,3-thiazol-2-amine
CID 121010363

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde?
The IUPAC name of 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde (CID 54263586) is 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde.
What is the SMILES notation for 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde?
The canonical SMILES for 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde is CCC(CON=CC=O)c1csc(N)n1.
What is the InChIKey of 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde?
The InChIKey is WIFHBCTZHIOTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-7(5-14-11-3-4-13)8-6-15-9(10)12-8/h3-4,6-7H,2,5H2,1H3,(H2,10,12).
What are the key properties of 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde?
2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde has a molecular weight of 227.29 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-1,3-thiazol-4-yl)butoxyimino]acetaldehyde is sourced from PubChem (CID 54263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).