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

C16H12BrN3O3S — CID 9340002

IUPACN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
SMILESO=C(CSc1nc2ccccc2o1)NNC(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15(22)20-19-14(21)9-24-16-18-12-7-3-4-8-13(12)23-16/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKeyUPSFLPFDDDWUHU-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.14
Rot. Bonds4

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

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide (PubChem CID 9340002) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
PubChem CID9340002
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC NameN'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide
SMILESO=C(CSc1nc2ccccc2o1)NNC(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15(22)20-19-14(21)9-24-16-18-12-7-3-4-8-13(12)23-16/h1-8H,9H2,(H,19,21)(H,20,22)
InChIKeyUPSFLPFDDDWUHU-UHFFFAOYSA-N
XLogP3.14
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.14
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-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-phenylbenzohydrazide
CID 9471511
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
CID 1418545
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-methoxybenzohydrazide
CID 9471492
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
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-N-benzylbenzamide
CID 9006473
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]-2-[(1R)-cyclopent-2-en-1-yl]acetohydrazide
CID 9326033
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,5-dibromo-2-pyridinyl)acetamide
CID 1118802
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471530

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide?
The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide (CID 9340002) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide.
What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide?
The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide is O=C(CSc1nc2ccccc2o1)NNC(=O)c1ccccc1Br.
What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide?
The InChIKey is UPSFLPFDDDWUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15(22)20-19-14(21)9-24-16-18-12-7-3-4-8-13(12)23-16/h1-8H,9H2,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide?
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-bromobenzohydrazide has a molecular weight of 406.26 g/mol, XLogP of 3.14, 4 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]-2-bromobenzohydrazide is sourced from PubChem (CID 9340002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).