N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C18H21FN4O6S2 — CID 91409632

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCN(CCO)S(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(F)s2)cc1
InChIInChI=1S/C18H21FN4O6S2/c1-23(7-8-24)31(26,27)14-4-2-12(3-5-14)16(22-29-13-6-9-28-11-13)17(25)21-18-20-10-15(19)30-18/h2-5,10,13,24H,6-9,11H2,1H3,(H,20,21,25)/t13-/m1/s1
InChIKeyVTQOZQNZMUHYLL-CYBMUJFWSA-N
MW472.52 g/mol
LogP1.04
Rot. Bonds9

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

N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91409632) has the molecular formula C18H21FN4O6S2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID91409632
Molecular FormulaC18H21FN4O6S2
Molecular Weight472.52 g/mol
Exact Mass472.09
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCN(CCO)S(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(F)s2)cc1
InChIInChI=1S/C18H21FN4O6S2/c1-23(7-8-24)31(26,27)14-4-2-12(3-5-14)16(22-29-13-6-9-28-11-13)17(25)21-18-20-10-15(19)30-18/h2-5,10,13,24H,6-9,11H2,1H3,(H,20,21,25)/t13-/m1/s1
InChIKeyVTQOZQNZMUHYLL-CYBMUJFWSA-N
XLogP1.04
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91491546
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-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91239224
2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91306229
2-[4-[(2-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
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-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-(3-hydroxypropoxyimino)acetamide
CID 76631190
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91215577
N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 90867288
N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 90733237
(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392777

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91409632) is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is CN(CCO)S(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(F)s2)cc1.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is VTQOZQNZMUHYLL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21FN4O6S2/c1-23(7-8-24)31(26,27)14-4-2-12(3-5-14)16(22-29-13-6-9-28-11-13)17(25)21-18-20-10-15(19)30-18/h2-5,10,13,24H,6-9,11H2,1H3,(H,20,21,25)/t13-/m1/s1.
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 472.52 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91409632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).