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

C12H15BrN2O3S — CID 57326711

IUPAC(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESCOc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,17,19H,4-5,7H2,1H3,(H,14,16)/b15-10+
InChIKeyHCBRWGHMXCSAFU-XNTDXEJSSA-N
MW347.23 g/mol
LogP1.88
Rot. Bonds6

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

(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (PubChem CID 57326711) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
PubChem CID57326711
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
SMILESCOc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br
InChIInChI=1S/C12H15BrN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,17,19H,4-5,7H2,1H3,(H,14,16)/b15-10+
InChIKeyHCBRWGHMXCSAFU-XNTDXEJSSA-N
XLogP1.88
TPSA70.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.88
H-Bond Donors ≤ 53
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-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide (CID 57326711) is (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is COc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br.
What is the InChIKey of (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
The InChIKey is HCBRWGHMXCSAFU-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-18-11-3-2-8(6-9(11)13)7-10(15-17)12(16)14-4-5-19/h2-3,6,17,19H,4-5,7H2,1H3,(H,14,16)/b15-10+.
What are the key properties of (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide?
(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide has a molecular weight of 347.23 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 57326711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).