N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide

C19H19N3O3S2 — CID 9471446

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
SMILESCc1ccc(C)c(SCC(=O)NNC(=O)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C19H19N3O3S2/c1-12-7-8-13(2)16(9-12)26-10-17(23)21-22-18(24)11-27-19-20-14-5-3-4-6-15(14)25-19/h3-9H,10-11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyZDWOLNJVRKGPRY-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.48
Rot. Bonds6

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide (PubChem CID 9471446) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
PubChem CID9471446
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
SMILESCc1ccc(C)c(SCC(=O)NNC(=O)CSc2nc3ccccc3o2)c1
InChIInChI=1S/C19H19N3O3S2/c1-12-7-8-13(2)16(9-12)26-10-17(23)21-22-18(24)11-27-19-20-14-5-3-4-6-15(14)25-19/h3-9H,10-11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyZDWOLNJVRKGPRY-UHFFFAOYSA-N
XLogP3.48
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.48
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

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9432141
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2-propan-2-ylphenoxy)acetohydrazide
CID 9471387
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-hydroxy-5-methylphenyl)ethanone
CID 5012767
N-hydroxy-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 177370191
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
CID 9340002
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide (CID 9471446) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide is Cc1ccc(C)c(SCC(=O)NNC(=O)CSc2nc3ccccc3o2)c1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide?
The InChIKey is ZDWOLNJVRKGPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12-7-8-13(2)16(9-12)26-10-17(23)21-22-18(24)11-27-19-20-14-5-3-4-6-15(14)25-19/h3-9H,10-11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide has a molecular weight of 401.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide is sourced from PubChem (CID 9471446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).