2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide

C18H19N3O5S2 — CID 90970313

IUPAC2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C18H19N3O5S2/c22-17(20-18-19-8-10-27-18)16(21-26-13-7-9-25-11-13)12-1-3-14(4-2-12)28(23,24)15-5-6-15/h1-4,8,10,13,15H,5-7,9,11H2,(H,19,20,22)/t13-/m1/s1
InChIKeyWLBXYGUZHBNAIK-CYBMUJFWSA-N
MW421.50 g/mol
LogP2.23
Rot. Bonds7

About 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide

2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 90970313) has the molecular formula C18H19N3O5S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
PubChem CID90970313
Molecular FormulaC18H19N3O5S2
Molecular Weight421.50 g/mol
Exact Mass421.08
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C18H19N3O5S2/c22-17(20-18-19-8-10-27-18)16(21-26-13-7-9-25-11-13)12-1-3-14(4-2-12)28(23,24)15-5-6-15/h1-4,8,10,13,15H,5-7,9,11H2,(H,19,20,22)/t13-/m1/s1
InChIKeyWLBXYGUZHBNAIK-CYBMUJFWSA-N
XLogP2.23
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.23
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

2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91433780
2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91110485
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-2-oxooxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 91570363
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91242447
2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91423736
2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91185236
2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91241415
(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[6-(dimethylamino)-[1,3]thiazolo[4,5-b]pyrazin-7-ium-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 143392760
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91529865
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-cyclopropylsulfonylphenyl)-N-[5-(1,4-diazepan-1-ylmethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91463326

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide (CID 90970313) is 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WLBXYGUZHBNAIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N3O5S2/c22-17(20-18-19-8-10-27-18)16(21-26-13-7-9-25-11-13)12-1-3-14(4-2-12)28(23,24)15-5-6-15/h1-4,8,10,13,15H,5-7,9,11H2,(H,19,20,22)/t13-/m1/s1.
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide?
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 90970313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).