N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C17H12BrN5O5S — CID 71596649

IUPACN'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN5O5S/c18-12-6-4-10(5-7-12)16-21-22-17(28-16)29-9-14(24)19-20-15(25)11-2-1-3-13(8-11)23(26)27/h1-8H,9H2,(H,19,24)(H,20,25)
InChIKeyTWKRFKZVUGBMST-UHFFFAOYSA-N
MW478.28 g/mol
LogP2.96
Rot. Bonds6

About N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 71596649) has the molecular formula C17H12BrN5O5S and a molecular weight of 478.28 g/mol. Its IUPAC name is N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID71596649
Molecular FormulaC17H12BrN5O5S
Molecular Weight478.28 g/mol
Exact Mass476.97
IUPAC NameN'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSc1nnc(-c2ccc(Br)cc2)o1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrN5O5S/c18-12-6-4-10(5-7-12)16-21-22-17(28-16)29-9-14(24)19-20-15(25)11-2-1-3-13(8-11)23(26)27/h1-8H,9H2,(H,19,24)(H,20,25)
InChIKeyTWKRFKZVUGBMST-UHFFFAOYSA-N
XLogP2.96
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 18287612
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
N'-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 7907046
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3128737
2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3134094
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126175299
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
N'-[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 3177868

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 71596649) is N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is O=C(CSc1nnc(-c2ccc(Br)cc2)o1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is TWKRFKZVUGBMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O5S/c18-12-6-4-10(5-7-12)16-21-22-17(28-16)29-9-14(24)19-20-15(25)11-2-1-3-13(8-11)23(26)27/h1-8H,9H2,(H,19,24)(H,20,25).
What are the key properties of N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 478.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 71596649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).