2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride

C7H9Cl2N3O4S — CID 173277547

IUPAC2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
SMILESCC(=O)ON=C(C(=O)O)c1csc(N)n1.Cl.Cl
InChIInChI=1S/C7H7N3O4S.2ClH/c1-3(11)14-10-5(6(12)13)4-2-15-7(8)9-4;;/h2H,1H3,(H2,8,9)(H,12,13);2*1H
InChIKeyVHWBJAIBZXVBQS-UHFFFAOYSA-N
MW302.14 g/mol
LogP0.92
Rot. Bonds3

About 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride

2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride (PubChem CID 173277547) has the molecular formula C7H9Cl2N3O4S and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
PubChem CID173277547
Molecular FormulaC7H9Cl2N3O4S
Molecular Weight302.14 g/mol
Exact Mass300.97
IUPAC Name2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
SMILESCC(=O)ON=C(C(=O)O)c1csc(N)n1.Cl.Cl
InChIInChI=1S/C7H7N3O4S.2ClH/c1-3(11)14-10-5(6(12)13)4-2-15-7(8)9-4;;/h2H,1H3,(H2,8,9)(H,12,13);2*1H
InChIKeyVHWBJAIBZXVBQS-UHFFFAOYSA-N
XLogP0.92
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride?
The IUPAC name of 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride (CID 173277547) is 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride.
What is the SMILES notation for 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride?
The canonical SMILES for 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride is CC(=O)ON=C(C(=O)O)c1csc(N)n1.Cl.Cl.
What is the InChIKey of 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride?
The InChIKey is VHWBJAIBZXVBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4S.2ClH/c1-3(11)14-10-5(6(12)13)4-2-15-7(8)9-4;;/h2H,1H3,(H2,8,9)(H,12,13);2*1H.
What are the key properties of 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride?
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride has a molecular weight of 302.14 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride is sourced from PubChem (CID 173277547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).