(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide

C19H25FN3O6S2+ — CID 143392788

IUPAC(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
SMILESCOCCCS(=O)(=O)c1ccc(/C(=N\O[C@H](C)COC)C(=O)Nc2[nH+]cc(F)s2)cc1
InChIInChI=1S/C19H24FN3O6S2/c1-13(12-28-3)29-23-17(18(24)22-19-21-11-16(20)30-19)14-5-7-15(8-6-14)31(25,26)10-4-9-27-2/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,22,24)/p+1/b23-17+/t13-/m1/s1
InChIKeyVJNYLJUHJBKWOU-MQTUIEQJSA-O
MW474.56 g/mol
LogP1.91
Rot. Bonds12

About (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide

(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide (PubChem CID 143392788) has the molecular formula C19H25FN3O6S2+ and a molecular weight of 474.56 g/mol. Its IUPAC name is (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound Name(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
PubChem CID143392788
Molecular FormulaC19H25FN3O6S2+
Molecular Weight474.56 g/mol
Exact Mass474.12
IUPAC Name(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
SMILESCOCCCS(=O)(=O)c1ccc(/C(=N\O[C@H](C)COC)C(=O)Nc2[nH+]cc(F)s2)cc1
InChIInChI=1S/C19H24FN3O6S2/c1-13(12-28-3)29-23-17(18(24)22-19-21-11-16(20)30-19)14-5-7-15(8-6-14)31(25,26)10-4-9-27-2/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,22,24)/p+1/b23-17+/t13-/m1/s1
InChIKeyVJNYLJUHJBKWOU-MQTUIEQJSA-O
XLogP1.91
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(pyridin-2-ylmethoxyimino)acetamide
CID 76630526
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76631383
2-[4-[ethyl(2-hydroxyethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyiminoacetamide
CID 91606387
N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1H-pyrazol-5-ylmethoxyimino)acetamide
CID 76630845
2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76630205
2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(1-methylpyrrolidin-3-yl)oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 91422742
2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethoxyimino)acetamide
CID 76630256
N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91588919
N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
CID 91616419
2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90810436
N-[5-(azetidin-3-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 76630312
2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 91292318

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?
The IUPAC name of (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide (CID 143392788) is (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide.
What is the SMILES notation for (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?
The canonical SMILES for (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide is COCCCS(=O)(=O)c1ccc(/C(=N\O[C@H](C)COC)C(=O)Nc2[nH+]cc(F)s2)cc1.
What is the InChIKey of (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?
The InChIKey is VJNYLJUHJBKWOU-MQTUIEQJSA-O. The full InChI is InChI=1S/C19H24FN3O6S2/c1-13(12-28-3)29-23-17(18(24)22-19-21-11-16(20)30-19)14-5-7-15(8-6-14)31(25,26)10-4-9-27-2/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,21,22,24)/p+1/b23-17+/t13-/m1/s1.
What are the key properties of (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide?
(2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide has a molecular weight of 474.56 g/mol, XLogP of 1.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(5-fluoro-1,3-thiazol-3-ium-2-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 143392788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).