(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide

C11H13FN2O2S — CID 57326807

IUPAC(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(F)cc1)=N/O
InChIInChI=1S/C11H13FN2O2S/c12-9-3-1-8(2-4-9)7-10(14-16)11(15)13-5-6-17/h1-4,16-17H,5-7H2,(H,13,15)/b14-10+
InChIKeyPNAXKQULYKYSHF-GXDHUFHOSA-N
MW256.30 g/mol
LogP1.24
Rot. Bonds5

About (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide

(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (PubChem CID 57326807) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
PubChem CID57326807
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(F)cc1)=N/O
InChIInChI=1S/C11H13FN2O2S/c12-9-3-1-8(2-4-9)7-10(14-16)11(15)13-5-6-17/h1-4,16-17H,5-7H2,(H,13,15)/b14-10+
InChIKeyPNAXKQULYKYSHF-GXDHUFHOSA-N
XLogP1.24
TPSA61.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-N-(2-sulfanylethyl)acetamide
CID 137320446
2-[[2-(4-fluorophenyl)acetyl]amino]ethylcarbamic acid
CID 69253351
N'-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)oxamide
CID 44996845
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
(NZ)-N-[1-(4-fluorophenyl)propan-2-ylidene]hydroxylamine
CID 91620735
2-[(4-fluorophenyl)methylamino]ethanethiol
CID 83960596
N-(2-chloroethyl)-N'-[(4-fluorophenyl)methyl]oxamide
CID 108513981
2-(4-fluorophenyl)-N-[4-(4-fluorophenyl)butyl]acetamide
CID 110288734
N-(3-amino-3-sulfanylidenepropyl)-2-(4-fluorophenyl)acetamide
CID 62666877
N-(2-aminooxyethyl)-2-(4-fluorophenyl)acetamide
CID 39243053
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
(2E)-2-(carbamothioylhydrazinylidene)-3-(4-fluorophenyl)propanoic acid
CID 117045332

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (CID 57326807) is (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is O=C(NCCS)/C(Cc1ccc(F)cc1)=N/O.
What is the InChIKey of (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The InChIKey is PNAXKQULYKYSHF-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c12-9-3-1-8(2-4-9)7-10(14-16)11(15)13-5-6-17/h1-4,16-17H,5-7H2,(H,13,15)/b14-10+.
What are the key properties of (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide has a molecular weight of 256.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).