(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid

C7H9N3O3S2 — CID 165345269

IUPAC(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
SMILESCSCO/N=C(\C(=O)O)c1csc(N)n1
InChIInChI=1S/C7H9N3O3S2/c1-14-3-13-10-5(6(11)12)4-2-15-7(8)9-4/h2H,3H2,1H3,(H2,8,9)(H,11,12)/b10-5-
InChIKeyZBJWUEQQTQFMPT-YHYXMXQVSA-N
MW247.30 g/mol
LogP0.85
Rot. Bonds5

About (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid (PubChem CID 165345269) has the molecular formula C7H9N3O3S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
PubChem CID165345269
Molecular FormulaC7H9N3O3S2
Molecular Weight247.30 g/mol
Exact Mass247.01
IUPAC Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
SMILESCSCO/N=C(\C(=O)O)c1csc(N)n1
InChIInChI=1S/C7H9N3O3S2/c1-14-3-13-10-5(6(11)12)4-2-15-7(8)9-4/h2H,3H2,1H3,(H2,8,9)(H,11,12)/b10-5-
InChIKeyZBJWUEQQTQFMPT-YHYXMXQVSA-N
XLogP0.85
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride
CID 173396804
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopropoxyimino)acetamide
CID 89243139
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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid?
The IUPAC name of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid (CID 165345269) is (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid.
What is the SMILES notation for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid?
The canonical SMILES for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid is CSCO/N=C(\C(=O)O)c1csc(N)n1.
What is the InChIKey of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid?
The InChIKey is ZBJWUEQQTQFMPT-YHYXMXQVSA-N. The full InChI is InChI=1S/C7H9N3O3S2/c1-14-3-13-10-5(6(11)12)4-2-15-7(8)9-4/h2H,3H2,1H3,(H2,8,9)(H,11,12)/b10-5-.
What are the key properties of (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid?
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid has a molecular weight of 247.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid is sourced from PubChem (CID 165345269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).