N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide

C16H22N2O5S — CID 9374171

IUPACN'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-11-4-3-5-12(2)16(11)23-9-15(20)18-17-14(19)8-13-6-7-24(21,22)10-13/h3-5,13H,6-10H2,1-2H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyVHUHEIZLTFUMMA-CYBMUJFWSA-N
MW354.43 g/mol
LogP0.65
Rot. Bonds5

About N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide

N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide (PubChem CID 9374171) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
PubChem CID9374171
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
SMILESCc1cccc(C)c1OCC(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O5S/c1-11-4-3-5-12(2)16(11)23-9-15(20)18-17-14(19)8-13-6-7-24(21,22)10-13/h3-5,13H,6-10H2,1-2H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKeyVHUHEIZLTFUMMA-CYBMUJFWSA-N
XLogP0.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.65
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-(2,5-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
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
2-(2,6-dimethylphenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 154763226
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184590
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
2-(2,6-dimethylphenoxy)-N'-methylacetohydrazide
CID 116820679
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8939667
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide?
The IUPAC name of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide (CID 9374171) is N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide.
What is the SMILES notation for N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide?
The canonical SMILES for N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide is Cc1cccc(C)c1OCC(=O)NNC(=O)C[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide?
The InChIKey is VHUHEIZLTFUMMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-4-3-5-12(2)16(11)23-9-15(20)18-17-14(19)8-13-6-7-24(21,22)10-13/h3-5,13H,6-10H2,1-2H3,(H,17,19)(H,18,20)/t13-/m1/s1.
What are the key properties of N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide?
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide has a molecular weight of 354.43 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide is sourced from PubChem (CID 9374171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).