(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide

C16H15ClFN3O3S2 — CID 143392607

IUPAC(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide
SMILESCSc1ccc(/C(=N\OC2CCOC2)C(=O)Nc2ncc(F)s2)cc1Cl
InChIInChI=1S/C16H15ClFN3O3S2/c1-25-12-3-2-9(6-11(12)17)14(21-24-10-4-5-23-8-10)15(22)20-16-19-7-13(18)26-16/h2-3,6-7,10H,4-5,8H2,1H3,(H,19,20,22)/b21-14+
InChIKeyDBYBSISZXQANQW-KGENOOAVSA-N
MW415.90 g/mol
LogP3.81
Rot. Bonds6

About (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide

(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide (PubChem CID 143392607) has the molecular formula C16H15ClFN3O3S2 and a molecular weight of 415.90 g/mol. Its IUPAC name is (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide.

Molecular Properties

Compound Name(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide
PubChem CID143392607
Molecular FormulaC16H15ClFN3O3S2
Molecular Weight415.90 g/mol
Exact Mass415.02
IUPAC Name(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide
SMILESCSc1ccc(/C(=N\OC2CCOC2)C(=O)Nc2ncc(F)s2)cc1Cl
InChIInChI=1S/C16H15ClFN3O3S2/c1-25-12-3-2-9(6-11(12)17)14(21-24-10-4-5-23-8-10)15(22)20-16-19-7-13(18)26-16/h2-3,6-7,10H,4-5,8H2,1H3,(H,19,20,22)/b21-14+
InChIKeyDBYBSISZXQANQW-KGENOOAVSA-N
XLogP3.81
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2E)-2-[4-(2-aminoethylsulfanyl)phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392777
N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 90867288
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
(2Z)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(1-hydroxy-4-methoxybutyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 24998342
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-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
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
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
N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91215577
[(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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide?
The IUPAC name of (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide (CID 143392607) is (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide.
What is the SMILES notation for (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide?
The canonical SMILES for (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide is CSc1ccc(/C(=N\OC2CCOC2)C(=O)Nc2ncc(F)s2)cc1Cl.
What is the InChIKey of (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide?
The InChIKey is DBYBSISZXQANQW-KGENOOAVSA-N. The full InChI is InChI=1S/C16H15ClFN3O3S2/c1-25-12-3-2-9(6-11(12)17)14(21-24-10-4-5-23-8-10)15(22)20-16-19-7-13(18)26-16/h2-3,6-7,10H,4-5,8H2,1H3,(H,19,20,22)/b21-14+.
What are the key properties of (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide?
(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide has a molecular weight of 415.90 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide is sourced from PubChem (CID 143392607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).