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

C14H16ClFN2O5S — CID 8939667

IUPACN'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
SMILESO=C(COc1ccc(F)cc1Cl)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClFN2O5S/c15-11-6-10(16)1-2-12(11)23-7-14(20)18-17-13(19)5-9-3-4-24(21,22)8-9/h1-2,6,9H,3-5,7-8H2,(H,17,19)(H,18,20)/t9-/m0/s1
InChIKeyUFVIXDXFZABHIT-VIFPVBQESA-N
MW378.81 g/mol
LogP0.83
Rot. Bonds5

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

N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide (PubChem CID 8939667) has the molecular formula C14H16ClFN2O5S and a molecular weight of 378.81 g/mol. Its IUPAC name is N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
PubChem CID8939667
Molecular FormulaC14H16ClFN2O5S
Molecular Weight378.81 g/mol
Exact Mass378.05
IUPAC NameN'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
SMILESO=C(COc1ccc(F)cc1Cl)NNC(=O)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16ClFN2O5S/c15-11-6-10(16)1-2-12(11)23-7-14(20)18-17-13(19)5-9-3-4-24(21,22)8-9/h1-2,6,9H,3-5,7-8H2,(H,17,19)(H,18,20)/t9-/m0/s1
InChIKeyUFVIXDXFZABHIT-VIFPVBQESA-N
XLogP0.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 50.83
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-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 9428452
2-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006290
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 8938864
(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
N-(2,4-difluorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9209582
2-(2-chloro-4-fluorophenoxy)-N'-[2-(2,6-dimethylphenoxy)acetyl]acetohydrazide
CID 9428415
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 78638364

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide?
The IUPAC name of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide (CID 8939667) is N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide.
What is the SMILES notation for N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide?
The canonical SMILES for N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide is O=C(COc1ccc(F)cc1Cl)NNC(=O)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide?
The InChIKey is UFVIXDXFZABHIT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16ClFN2O5S/c15-11-6-10(16)1-2-12(11)23-7-14(20)18-17-13(19)5-9-3-4-24(21,22)8-9/h1-2,6,9H,3-5,7-8H2,(H,17,19)(H,18,20)/t9-/m0/s1.
What are the key properties of N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide?
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide has a molecular weight of 378.81 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide is sourced from PubChem (CID 8939667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).