N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide

C13H13NO3S — CID 137331268

IUPACN-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide
SMILESCC(=O)/C(C(=S)NC(=O)c1ccccc1)=C(/C)O
InChIInChI=1S/C13H13NO3S/c1-8(15)11(9(2)16)13(18)14-12(17)10-6-4-3-5-7-10/h3-7,15H,1-2H3,(H,14,17,18)/b11-8+
InChIKeyRTJTVNWNWBZVQE-DHZHZOJOSA-N
MW263.32 g/mol
LogP2.16
Rot. Bonds3

About N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide

N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide (PubChem CID 137331268) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide
PubChem CID137331268
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC NameN-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide
SMILESCC(=O)/C(C(=S)NC(=O)c1ccccc1)=C(/C)O
InChIInChI=1S/C13H13NO3S/c1-8(15)11(9(2)16)13(18)14-12(17)10-6-4-3-5-7-10/h3-7,15H,1-2H3,(H,14,17,18)/b11-8+
InChIKeyRTJTVNWNWBZVQE-DHZHZOJOSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide
CID 135541606
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-methylbenzamide
CID 11954
N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
CID 135459561
N-carbamothioylbenzamide;naphthalene
CID 20980035
N-methylbenzamide;molecular hydrogen
CID 142972595
lithium;hydride;N-methylbenzamide
CID 173287348
N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
CID 95914119
benzamidothiourea
CID 781748
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798
methyl 3-benzamido-3-oxopropanoate
CID 11345054

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide?
The IUPAC name of N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide (CID 137331268) is N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide.
What is the SMILES notation for N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide?
The canonical SMILES for N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide is CC(=O)/C(C(=S)NC(=O)c1ccccc1)=C(/C)O.
What is the InChIKey of N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide?
The InChIKey is RTJTVNWNWBZVQE-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8(15)11(9(2)16)13(18)14-12(17)10-6-4-3-5-7-10/h3-7,15H,1-2H3,(H,14,17,18)/b11-8+.
What are the key properties of N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide?
N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide has a molecular weight of 263.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide is sourced from PubChem (CID 137331268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).