[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride

C7H8ClN3O3S — CID 173328126

IUPAC[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
SMILESCC(=O)O/N=C(\C=O)c1csc(N)n1.Cl
InChIInChI=1S/C7H7N3O3S.ClH/c1-4(12)13-10-5(2-11)6-3-14-7(8)9-6;/h2-3H,1H3,(H2,8,9);1H/b10-5+;
InChIKeyBJAABLKMNQHUQJ-OAZHBLANSA-N
MW249.68 g/mol
LogP0.61
Rot. Bonds3

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

[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride (PubChem CID 173328126) has the molecular formula C7H8ClN3O3S and a molecular weight of 249.68 g/mol. Its IUPAC name is [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
PubChem CID173328126
Molecular FormulaC7H8ClN3O3S
Molecular Weight249.68 g/mol
Exact Mass249.00
IUPAC Name[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride
SMILESCC(=O)O/N=C(\C=O)c1csc(N)n1.Cl
InChIInChI=1S/C7H7N3O3S.ClH/c1-4(12)13-10-5(2-11)6-3-14-7(8)9-6;/h2-3H,1H3,(H2,8,9);1H/b10-5+;
InChIKeyBJAABLKMNQHUQJ-OAZHBLANSA-N
XLogP0.61
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 50.61
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] butanoate
CID 173341288
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
CID 56631169
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-(2,2-difluoroethoxyimino)acetaldehyde
CID 23038129
2-(2-amino-1,3-thiazol-4-yl)-2-cycloheptyloxyiminoacetaldehyde
CID 54342715
2-(2-amino-1,3-thiazol-4-yl)-2-but-3-enoxyiminoacetaldehyde
CID 54409344
[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-oxoacetaldehyde;methanol
CID 145366322
formic acid;4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-thiazol-2-amine
CID 143798534
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride?
The IUPAC name of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride (CID 173328126) is [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride.
What is the SMILES notation for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride?
The canonical SMILES for [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride is CC(=O)O/N=C(\C=O)c1csc(N)n1.Cl.
What is the InChIKey of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride?
The InChIKey is BJAABLKMNQHUQJ-OAZHBLANSA-N. The full InChI is InChI=1S/C7H7N3O3S.ClH/c1-4(12)13-10-5(2-11)6-3-14-7(8)9-6;/h2-3H,1H3,(H2,8,9);1H/b10-5+;.
What are the key properties of [(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride?
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate;hydrochloride has a molecular weight of 249.68 g/mol, XLogP of 0.61, 3 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] acetate;hydrochloride is sourced from PubChem (CID 173328126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).