N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide

C20H21N3O5S — CID 9429427

IUPACN'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
SMILESCCOc1ccc(SCC(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C20H21N3O5S/c1-2-27-14-7-9-15(10-8-14)29-13-19(25)22-21-18(24)11-23-16-5-3-4-6-17(16)28-12-20(23)26/h3-10H,2,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyGEVXHUQMSSMHTC-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.75
Rot. Bonds7

About N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide

N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide (PubChem CID 9429427) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
PubChem CID9429427
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
SMILESCCOc1ccc(SCC(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIInChI=1S/C20H21N3O5S/c1-2-27-14-7-9-15(10-8-14)29-13-19(25)22-21-18(24)11-23-16-5-3-4-6-17(16)28-12-20(23)26/h3-10H,2,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyGEVXHUQMSSMHTC-UHFFFAOYSA-N
XLogP1.75
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 9236392
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9236472
N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 18120641
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
N-(2-iodo-5-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47088024
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
The IUPAC name of N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide (CID 9429427) is N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
The canonical SMILES for N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide is CCOc1ccc(SCC(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc1.
What is the InChIKey of N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
The InChIKey is GEVXHUQMSSMHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-2-27-14-7-9-15(10-8-14)29-13-19(25)22-21-18(24)11-23-16-5-3-4-6-17(16)28-12-20(23)26/h3-10H,2,11-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide has a molecular weight of 415.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide is sourced from PubChem (CID 9429427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).