N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide

C17H18ClN3O5S2 — CID 76631393

IUPACN-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
SMILESCS(=O)(=O)c1ccc(C(=NOC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C17H18ClN3O5S2/c1-28(23,24)13-4-2-11(3-5-13)15(21-26-12-6-8-25-9-7-12)16(22)20-17-19-10-14(18)27-17/h2-5,10,12H,6-9H2,1H3,(H,19,20,22)
InChIKeyAGBUCNILXQBPRG-UHFFFAOYSA-N
MW443.93 g/mol
LogP2.74
Rot. Bonds6

About N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide

N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide (PubChem CID 76631393) has the molecular formula C17H18ClN3O5S2 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
PubChem CID76631393
Molecular FormulaC17H18ClN3O5S2
Molecular Weight443.93 g/mol
Exact Mass443.04
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
SMILESCS(=O)(=O)c1ccc(C(=NOC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C17H18ClN3O5S2/c1-28(23,24)13-4-2-11(3-5-13)15(21-26-12-6-8-25-9-7-12)16(22)20-17-19-10-14(18)27-17/h2-5,10,12H,6-9H2,1H3,(H,19,20,22)
InChIKeyAGBUCNILXQBPRG-UHFFFAOYSA-N
XLogP2.74
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-(5-chloro-1,3-thiazol-2-yl)-2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetamide
CID 76630402
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
[[amino-[2-[[2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]methylidene]amino] ethyl carbonate
CID 136660542
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-cyclopentyloxyimino-2-(4-methylsulfonylphenyl)-N-[5-[(pyridin-2-ylmethylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 76631224
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91422716
2-(4-cyclopropylsulfonylphenyl)-N-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91291332
2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91491546
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
2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91110485

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide (CID 76631393) is N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide is CS(=O)(=O)c1ccc(C(=NOC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide?
The InChIKey is AGBUCNILXQBPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S2/c1-28(23,24)13-4-2-11(3-5-13)15(21-26-12-6-8-25-9-7-12)16(22)20-17-19-10-14(18)27-17/h2-5,10,12H,6-9H2,1H3,(H,19,20,22).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide?
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide has a molecular weight of 443.93 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide is sourced from PubChem (CID 76631393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).