(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C17H19FN4O3S2 — CID 143392777

IUPAC(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESNCCSc1ccc(/C(=N\O[C@@H]2CCOC2)C(=O)Nc2ncc(F)s2)cc1
InChIInChI=1S/C17H19FN4O3S2/c18-14-9-20-17(27-14)21-16(23)15(22-25-12-5-7-24-10-12)11-1-3-13(4-2-11)26-8-6-19/h1-4,9,12H,5-8,10,19H2,(H,20,21,23)/b22-15+/t12-/m1/s1
InChIKeyLEVHKJRMMFZOSN-SPZKXHQHSA-N
MW410.50 g/mol
LogP2.48
Rot. Bonds8

About (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 143392777) has the molecular formula C17H19FN4O3S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID143392777
Molecular FormulaC17H19FN4O3S2
Molecular Weight410.50 g/mol
Exact Mass410.09
IUPAC Name(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESNCCSc1ccc(/C(=N\O[C@@H]2CCOC2)C(=O)Nc2ncc(F)s2)cc1
InChIInChI=1S/C17H19FN4O3S2/c18-14-9-20-17(27-14)21-16(23)15(22-25-12-5-7-24-10-12)11-1-3-13(4-2-11)26-8-6-19/h1-4,9,12H,5-8,10,19H2,(H,20,21,23)/b22-15+/t12-/m1/s1
InChIKeyLEVHKJRMMFZOSN-SPZKXHQHSA-N
XLogP2.48
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 90867288
(2Z)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(1-hydroxy-4-methoxybutyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 24998342
2-[4-[(2-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide
CID 143392607
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91239224
2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91142425
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91409632
N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
[(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium
CID 143392303
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91215577
tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 91268223

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 143392777) is (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is NCCSc1ccc(/C(=N\O[C@@H]2CCOC2)C(=O)Nc2ncc(F)s2)cc1.
What is the InChIKey of (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is LEVHKJRMMFZOSN-SPZKXHQHSA-N. The full InChI is InChI=1S/C17H19FN4O3S2/c18-14-9-20-17(27-14)21-16(23)15(22-25-12-5-7-24-10-12)11-1-3-13(4-2-11)26-8-6-19/h1-4,9,12H,5-8,10,19H2,(H,20,21,23)/b22-15+/t12-/m1/s1.
What are the key properties of (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 410.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 143392777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).