[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate

C9H11N3O3S — CID 173341288

IUPAC[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\C=O)c1csc(N)n1
InChIInChI=1S/C9H11N3O3S/c1-2-3-8(14)15-12-6(4-13)7-5-16-9(10)11-7/h4-5H,2-3H2,1H3,(H2,10,11)/b12-6+
InChIKeyUMWVVVWGEBPIBT-WUXMJOGZSA-N
MW241.27 g/mol
LogP0.97
Rot. Bonds5

About [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate

[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate (PubChem CID 173341288) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate.

Molecular Properties

Compound Name[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
PubChem CID173341288
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\C=O)c1csc(N)n1
InChIInChI=1S/C9H11N3O3S/c1-2-3-8(14)15-12-6(4-13)7-5-16-9(10)11-7/h4-5H,2-3H2,1H3,(H2,10,11)/b12-6+
InChIKeyUMWVVVWGEBPIBT-WUXMJOGZSA-N
XLogP0.97
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
CID 173328126
methyl 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 173396102
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
CID 139662591
[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetyl]oxymethyl 2,2-dimethylpropanoate
CID 173367453
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-difluoroethoxyimino)acetaldehyde
CID 23038129
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
CID 54409344
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
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
CID 139712776
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-chlorophenyl)methoxyimino]acetaldehyde
CID 173392395
2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetaldehyde;methanol
CID 145366322

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate?
The IUPAC name of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate (CID 173341288) is [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate.
What is the SMILES notation for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate?
The canonical SMILES for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate is CCCC(=O)O/N=C(\C=O)c1csc(N)n1.
What is the InChIKey of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate?
The InChIKey is UMWVVVWGEBPIBT-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-2-3-8(14)15-12-6(4-13)7-5-16-9(10)11-7/h4-5H,2-3H2,1H3,(H2,10,11)/b12-6+.
What are the key properties of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate?
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate has a molecular weight of 241.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate is sourced from PubChem (CID 173341288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).