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

C20H21N3O4S — CID 9236472

IUPACN'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
SMILESCc1ccc(SCC(=O)NNC(=O)CN2C(=O)COc3ccccc32)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-13-7-8-17(14(2)9-13)28-12-19(25)22-21-18(24)10-23-15-5-3-4-6-16(15)27-11-20(23)26/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyJVKDPQSWUZBFEK-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.97
Rot. Bonds5

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

N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide (PubChem CID 9236472) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
PubChem CID9236472
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
SMILESCc1ccc(SCC(=O)NNC(=O)CN2C(=O)COc3ccccc32)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-13-7-8-17(14(2)9-13)28-12-19(25)22-21-18(24)10-23-15-5-3-4-6-16(15)27-11-20(23)26/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyJVKDPQSWUZBFEK-UHFFFAOYSA-N
XLogP1.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.97
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-(4-ethoxyphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9429427
(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9236639
(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9225849
2-(3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 9236392
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
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
(2R)-2-(4-chlorophenyl)-3-methyl-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]butanehydrazide
CID 9225833
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 44722878
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18143465
3-methyl-2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 119136995

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
The IUPAC name of N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide (CID 9236472) is N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide.
What is the SMILES notation for N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
The canonical SMILES for N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide is Cc1ccc(SCC(=O)NNC(=O)CN2C(=O)COc3ccccc32)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
The InChIKey is JVKDPQSWUZBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-7-8-17(14(2)9-13)28-12-19(25)22-21-18(24)10-23-15-5-3-4-6-16(15)27-11-20(23)26/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide?
N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide has a molecular weight of 399.47 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dimethylphenyl)sulfanylacetyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetohydrazide is sourced from PubChem (CID 9236472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).