(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide

C14H16N2O3S — CID 137265814

IUPAC(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
SMILESCOc1ccccc1NC(=O)C(/C=N/C(C)=S)=C(\C)O
InChIInChI=1S/C14H16N2O3S/c1-9(17)11(8-15-10(2)20)14(18)16-12-6-4-5-7-13(12)19-3/h4-8,17H,1-3H3,(H,16,18)/b11-9+,15-8+
InChIKeyYWYAOQIYIWURQW-SNRFMIGTSA-N
MW292.36 g/mol
LogP2.88
Rot. Bonds4

About (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide

(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide (PubChem CID 137265814) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
PubChem CID137265814
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
SMILESCOc1ccccc1NC(=O)C(/C=N/C(C)=S)=C(\C)O
InChIInChI=1S/C14H16N2O3S/c1-9(17)11(8-15-10(2)20)14(18)16-12-6-4-5-7-13(12)19-3/h4-8,17H,1-3H3,(H,16,18)/b11-9+,15-8+
InChIKeyYWYAOQIYIWURQW-SNRFMIGTSA-N
XLogP2.88
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 135499453
(Z)-4-(2-methoxyanilino)pent-3-en-2-one
CID 102222000
N-(2-methoxyphenyl)-3-methylbut-2-enamide
CID 19177446
3-[[3-hydroxy-1-(2-methoxyanilino)-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 147181871
2-(2-methoxyanilino)-2-sulfanylideneacetamide
CID 15526121
N-(2-amino-2-sulfanylideneethyl)-N'-(2-methoxyphenyl)oxamide
CID 43316144
ethane;(2-methoxyphenyl)urea
CID 143063924
N'-[(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 3615821
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 2248354
N',N'-diethyl-N-(2-methoxyphenyl)oxamide
CID 47335830

Frequently Asked Questions

What is the IUPAC name of (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
The IUPAC name of (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide (CID 137265814) is (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
The canonical SMILES for (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide is COc1ccccc1NC(=O)C(/C=N/C(C)=S)=C(\C)O.
What is the InChIKey of (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
The InChIKey is YWYAOQIYIWURQW-SNRFMIGTSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(17)11(8-15-10(2)20)14(18)16-12-6-4-5-7-13(12)19-3/h4-8,17H,1-3H3,(H,16,18)/b11-9+,15-8+.
What are the key properties of (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide?
(E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide has a molecular weight of 292.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(ethanethioyliminomethyl)-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 137265814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).