2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide

C14H17FN2O5S — CID 8938962

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
SMILESO=C(COc1ccccc1F)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O5S/c15-11-3-1-2-4-12(11)22-8-14(19)17-16-13(18)7-10-5-6-23(20,21)9-10/h1-4,10H,5-9H2,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyCANFUUWQFNEEGY-SNVBAGLBSA-N
MW344.36 g/mol
LogP0.18
Rot. Bonds5

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide

2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide (PubChem CID 8938962) has the molecular formula C14H17FN2O5S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
PubChem CID8938962
Molecular FormulaC14H17FN2O5S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
SMILESO=C(COc1ccccc1F)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O5S/c15-11-3-1-2-4-12(11)22-8-14(19)17-16-13(18)7-10-5-6-23(20,21)9-10/h1-4,10H,5-9H2,(H,16,18)(H,17,19)/t10-/m1/s1
InChIKeyCANFUUWQFNEEGY-SNVBAGLBSA-N
XLogP0.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8939667
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-5-(2-fluorophenyl)furan-2-carbohydrazide
CID 8940082
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 7222858
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
[2-[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8559345
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-3-[5-(2-fluorophenyl)furan-2-yl]propanehydrazide
CID 55429660
[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8936297

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide (CID 8938962) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide is O=C(COc1ccccc1F)NNC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide?
The InChIKey is CANFUUWQFNEEGY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17FN2O5S/c15-11-3-1-2-4-12(11)22-8-14(19)17-16-13(18)7-10-5-6-23(20,21)9-10/h1-4,10H,5-9H2,(H,16,18)(H,17,19)/t10-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide has a molecular weight of 344.36 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 8938962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).