2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde

C9H11N3O2S — CID 54409344

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
SMILESC=CCCON=C(C=O)c1csc(N)n1
InChIInChI=1S/C9H11N3O2S/c1-2-3-4-14-12-7(5-13)8-6-15-9(10)11-8/h2,5-6H,1,3-4H2,(H2,10,11)
InChIKeyGFRTWEXRQMXBBN-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.22
Rot. Bonds6

About 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde

2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde (PubChem CID 54409344) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
PubChem CID54409344
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
SMILESC=CCCON=C(C=O)c1csc(N)n1
InChIInChI=1S/C9H11N3O2S/c1-2-3-4-14-12-7(5-13)8-6-15-9(10)11-8/h2,5-6H,1,3-4H2,(H2,10,11)
InChIKeyGFRTWEXRQMXBBN-UHFFFAOYSA-N
XLogP1.22
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
CID 23038129
methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 173396102
(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
tert-butyl 3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 173407476
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
(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
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[4-[2-[3-(methylamino)propylamino]-4-pyridinyl]phenoxy]ethoxyimino]acetaldehyde
CID 166829530
2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetaldehyde;methanol
CID 145366322

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde (CID 54409344) is 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde is C=CCCON=C(C=O)c1csc(N)n1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde?
The InChIKey is GFRTWEXRQMXBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-2-3-4-14-12-7(5-13)8-6-15-9(10)11-8/h2,5-6H,1,3-4H2,(H2,10,11).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde?
2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde has a molecular weight of 225.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 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-but-3-enoxyiminoacetaldehyde is sourced from PubChem (CID 54409344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).