(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide

C15H19FN2O5S — CID 9160548

IUPAC(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN2O5S/c1-10(23-13-4-2-12(16)3-5-13)15(20)18-17-14(19)8-11-6-7-24(21,22)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)(H,18,20)/t10-,11-/m0/s1
InChIKeyQLIXAWCLBXSFNA-QWRGUYRKSA-N
MW358.39 g/mol
LogP0.57
Rot. Bonds5

About (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide

(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide (PubChem CID 9160548) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide.

Molecular Properties

Compound Name(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
PubChem CID9160548
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H19FN2O5S/c1-10(23-13-4-2-12(16)3-5-13)15(20)18-17-14(19)8-11-6-7-24(21,22)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)(H,18,20)/t10-,11-/m0/s1
InChIKeyQLIXAWCLBXSFNA-QWRGUYRKSA-N
XLogP0.57
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.57
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

[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8936297
N'-(2-cyclopentylacetyl)-2-(4-fluorophenoxy)propanehydrazide
CID 4820852
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]propanehydrazide
CID 1489954
(2R)-N'-(3-cyclopentylpropanoyl)-2-(4-fluorophenoxy)propanehydrazide
CID 7965228
4-cyclohexyl-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]butanehydrazide
CID 7965238
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8939667
(2R)-N'-(2-cyclopentylacetyl)-2-(4-ethoxyphenoxy)propanehydrazide
CID 9343458
N'-[2-(4-fluorophenoxy)propanoyl]-3,3-dimethylbutanehydrazide
CID 46656768
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
2-(4-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195832

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide?
The IUPAC name of (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide (CID 9160548) is (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide.
What is the SMILES notation for (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide?
The canonical SMILES for (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide is C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide?
The InChIKey is QLIXAWCLBXSFNA-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H19FN2O5S/c1-10(23-13-4-2-12(16)3-5-13)15(20)18-17-14(19)8-11-6-7-24(21,22)9-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)(H,18,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide?
(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide has a molecular weight of 358.39 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 9160548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).