(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid

C8H9N3O3S — CID 88500468

IUPAC(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
SMILESC=CCO/N=C(/C(=O)O)c1csc(N)n1
InChIInChI=1S/C8H9N3O3S/c1-2-3-14-11-6(7(12)13)5-4-15-8(9)10-5/h2,4H,1,3H2,(H2,9,10)(H,12,13)/b11-6+
InChIKeyXREFUKRWVAOIOJ-IZZDOVSWSA-N
MW227.24 g/mol
LogP0.72
Rot. Bonds5

About (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid

(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid (PubChem CID 88500468) has the molecular formula C8H9N3O3S and a molecular weight of 227.24 g/mol. Its IUPAC name is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
PubChem CID88500468
Molecular FormulaC8H9N3O3S
Molecular Weight227.24 g/mol
Exact Mass227.04
IUPAC Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
SMILESC=CCO/N=C(/C(=O)O)c1csc(N)n1
InChIInChI=1S/C8H9N3O3S/c1-2-3-14-11-6(7(12)13)5-4-15-8(9)10-5/h2,4H,1,3H2,(H2,9,10)(H,12,13)/b11-6+
InChIKeyXREFUKRWVAOIOJ-IZZDOVSWSA-N
XLogP0.72
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride
CID 173396804
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809
2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
CID 54076453
(2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 12784197

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid?
The IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid (CID 88500468) is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid?
The canonical SMILES for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid is C=CCO/N=C(/C(=O)O)c1csc(N)n1.
What is the InChIKey of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid?
The InChIKey is XREFUKRWVAOIOJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-2-3-14-11-6(7(12)13)5-4-15-8(9)10-5/h2,4H,1,3H2,(H2,9,10)(H,12,13)/b11-6+.
What are the key properties of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid?
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid has a molecular weight of 227.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid is sourced from PubChem (CID 88500468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).