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

C11H14N2O3S — CID 57326717

IUPAC(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(O)cc1)=N/O
InChIInChI=1S/C11H14N2O3S/c14-9-3-1-8(2-4-9)7-10(13-16)11(15)12-5-6-17/h1-4,14,16-17H,5-7H2,(H,12,15)/b13-10+
InChIKeyMDTFVABOGIOJNL-JLHYYAGUSA-N
MW254.31 g/mol
LogP0.81
Rot. Bonds5

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

(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide (PubChem CID 57326717) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide
PubChem CID57326717
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(O)cc1)=N/O
InChIInChI=1S/C11H14N2O3S/c14-9-3-1-8(2-4-9)7-10(13-16)11(15)12-5-6-17/h1-4,14,16-17H,5-7H2,(H,12,15)/b13-10+
InChIKeyMDTFVABOGIOJNL-JLHYYAGUSA-N
XLogP0.81
TPSA81.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326807
2-(4-hydroxyphenyl)-N-(2-sulfanylethyl)acetamide
CID 137320446
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
3-(4-hydroxyphenyl)-2-nitroso-N-(2-sulfanylethyl)propanamide
CID 91929675
(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
CID 10894917
[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
CID 44605528
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
4-(2-hydroxyiminopropyl)phenol
CID 572036
(2E)-N-[2-[(4-aminophenyl)disulfanyl]ethyl]-2-hydroxyimino-3-phenylpropanamide
CID 10872135
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
1-(4-hydroxyphenyl)propan-2-one
CID 7019274

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide (CID 57326717) is (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide is O=C(NCCS)/C(Cc1ccc(O)cc1)=N/O.
What is the InChIKey of (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide?
The InChIKey is MDTFVABOGIOJNL-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H14N2O3S/c14-9-3-1-8(2-4-9)7-10(13-16)11(15)12-5-6-17/h1-4,14,16-17H,5-7H2,(H,12,15)/b13-10+.
What are the key properties of (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide?
(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide has a molecular weight of 254.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).