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

C11H13BrN2O3S — CID 51033009

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,15,17-18H,3-4,6H2,(H,13,16)/b14-9+
InChIKeyPCQQFHBCWBFDEF-NTEUORMPSA-N
MW333.21 g/mol
LogP1.57
Rot. Bonds5

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

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (PubChem CID 51033009) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
PubChem CID51033009
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESO=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,15,17-18H,3-4,6H2,(H,13,16)/b14-9+
InChIKeyPCQQFHBCWBFDEF-NTEUORMPSA-N
XLogP1.57
TPSA81.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (CID 51033009) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The InChIKey is PCQQFHBCWBFDEF-NTEUORMPSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-5-7(1-2-10(8)15)6-9(14-17)11(16)13-3-4-18/h1-2,5,15,17-18H,3-4,6H2,(H,13,16)/b14-9+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide has a molecular weight of 333.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 51033009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).