N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide

C22H17N3O3S — CID 9471511

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
SMILESO=C(CSc1nc2ccccc2o1)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H17N3O3S/c26-20(14-29-22-23-18-8-4-5-9-19(18)28-22)24-25-21(27)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H,25,27)
InChIKeyKCOSNOHTVSCIFL-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.05
Rot. Bonds5

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide (PubChem CID 9471511) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
PubChem CID9471511
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
SMILESO=C(CSc1nc2ccccc2o1)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H17N3O3S/c26-20(14-29-22-23-18-8-4-5-9-19(18)28-22)24-25-21(27)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H,25,27)
InChIKeyKCOSNOHTVSCIFL-UHFFFAOYSA-N
XLogP4.05
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.05
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

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylphenyl)ethanone
CID 602357
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 7182405
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-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 4792243
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-methoxybenzohydrazide
CID 9471492
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530
N-[2-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9471435
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 4811629
(2S)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822444
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-[(1R)-cyclopent-2-en-1-yl]acetohydrazide
CID 9326033

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide (CID 9471511) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide is O=C(CSc1nc2ccccc2o1)NNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide?
The InChIKey is KCOSNOHTVSCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-20(14-29-22-23-18-8-4-5-9-19(18)28-22)24-25-21(27)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide has a molecular weight of 403.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide is sourced from PubChem (CID 9471511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).