N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide

C16H22N2O5S — CID 55395780

IUPACN'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H22N2O5S/c1-11-3-4-12(2)14(7-11)23-9-16(20)18-17-15(19)8-13-5-6-24(21,22)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyLVYNTXNYYHMXGR-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.65
Rot. Bonds5

About N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide (PubChem CID 55395780) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
PubChem CID55395780
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H22N2O5S/c1-11-3-4-12(2)14(7-11)23-9-16(20)18-17-15(19)8-13-5-6-24(21,22)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyLVYNTXNYYHMXGR-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide (CID 55395780) is N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)CC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
The InChIKey is LVYNTXNYYHMXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-3-4-12(2)14(7-11)23-9-16(20)18-17-15(19)8-13-5-6-24(21,22)10-13/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide?
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(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-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide is sourced from PubChem (CID 55395780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).