2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid

C9H9N3O6S — CID 139707633

IUPAC2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOCC(=O)Nc1nc(C(=NOC=O)C(=O)O)cs1
InChIInChI=1S/C9H9N3O6S/c1-17-2-6(14)11-9-10-5(3-19-9)7(8(15)16)12-18-4-13/h3-4H,2H2,1H3,(H,15,16)(H,10,11,14)
InChIKeyAILPVKUOZHALEG-UHFFFAOYSA-N
MW287.25 g/mol
LogP-0.31
Rot. Bonds7

About 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid

2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 139707633) has the molecular formula C9H9N3O6S and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID139707633
Molecular FormulaC9H9N3O6S
Molecular Weight287.25 g/mol
Exact Mass287.02
IUPAC Name2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOCC(=O)Nc1nc(C(=NOC=O)C(=O)O)cs1
InChIInChI=1S/C9H9N3O6S/c1-17-2-6(14)11-9-10-5(3-19-9)7(8(15)16)12-18-4-13/h3-4H,2H2,1H3,(H,15,16)(H,10,11,14)
InChIKeyAILPVKUOZHALEG-UHFFFAOYSA-N
XLogP-0.31
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-hydroxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 139701853
2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
(2E)-2-methoxyimino-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22827749
1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
2-methoxy-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 47122981
methyl 2-ethoxyimino-2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 54036724
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600

Frequently Asked Questions

What is the IUPAC name of 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 139707633) is 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid is COCC(=O)Nc1nc(C(=NOC=O)C(=O)O)cs1.
What is the InChIKey of 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AILPVKUOZHALEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6S/c1-17-2-6(14)11-9-10-5(3-19-9)7(8(15)16)12-18-4-13/h3-4H,2H2,1H3,(H,15,16)(H,10,11,14).
What are the key properties of 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 287.25 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 139707633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).