(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid

C9H9N3O4S2 — CID 14326067

IUPAC(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
SMILESO=CNc1nc(/C(=N/OC2CSC2)C(=O)O)cs1
InChIInChI=1S/C9H9N3O4S2/c13-4-10-9-11-6(3-18-9)7(8(14)15)12-16-5-1-17-2-5/h3-5H,1-2H2,(H,14,15)(H,10,11,13)/b12-7-
InChIKeyGSXBTFLCUDZLNE-GHXNOFRVSA-N
MW287.32 g/mol
LogP0.63
Rot. Bonds6

About (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid

(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid (PubChem CID 14326067) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
PubChem CID14326067
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
SMILESO=CNc1nc(/C(=N/OC2CSC2)C(=O)O)cs1
InChIInChI=1S/C9H9N3O4S2/c13-4-10-9-11-6(3-18-9)7(8(14)15)12-16-5-1-17-2-5/h3-5H,1-2H2,(H,14,15)(H,10,11,13)/b12-7-
InChIKeyGSXBTFLCUDZLNE-GHXNOFRVSA-N
XLogP0.63
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetic acid
CID 12766142
2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
CID 162317113
N-[4-(N-cyclohexyloxy-C-formylcarbonimidoyl)-1,3-thiazol-2-yl]formamide
CID 54475214
(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131713229
2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid
CID 54528151
2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 88735462
(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]acetic acid
CID 88615804
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetamide
CID 88730387

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid?
The IUPAC name of (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid (CID 14326067) is (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid.
What is the SMILES notation for (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid?
The canonical SMILES for (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid is O=CNc1nc(/C(=N/OC2CSC2)C(=O)O)cs1.
What is the InChIKey of (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid?
The InChIKey is GSXBTFLCUDZLNE-GHXNOFRVSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c13-4-10-9-11-6(3-18-9)7(8(14)15)12-16-5-1-17-2-5/h3-5H,1-2H2,(H,14,15)(H,10,11,13)/b12-7-.
What are the key properties of (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid?
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid is sourced from PubChem (CID 14326067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).