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

C17H12ClN5O5S — CID 18287612

IUPACN'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)o1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN5O5S/c18-12-5-1-4-11(7-12)16-21-22-17(28-16)29-9-14(24)19-20-15(25)10-3-2-6-13(8-10)23(26)27/h1-8H,9H2,(H,19,24)(H,20,25)
InChIKeyXECCXBZEAAKAND-UHFFFAOYSA-N
MW433.83 g/mol
LogP2.85
Rot. Bonds6

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

N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 18287612) has the molecular formula C17H12ClN5O5S and a molecular weight of 433.83 g/mol. Its IUPAC name is N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID18287612
Molecular FormulaC17H12ClN5O5S
Molecular Weight433.83 g/mol
Exact Mass433.02
IUPAC NameN'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESO=C(CSc1nnc(-c2cccc(Cl)c2)o1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN5O5S/c18-12-5-1-4-11(7-12)16-21-22-17(28-16)29-9-14(24)19-20-15(25)10-3-2-6-13(8-10)23(26)27/h1-8H,9H2,(H,19,24)(H,20,25)
InChIKeyXECCXBZEAAKAND-UHFFFAOYSA-N
XLogP2.85
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 52.85
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-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 71596649
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CID 56731773
N-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3134094
N'-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 7907046
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9345360
3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 8644321
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
N-[(2S)-3-methylbutan-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344547

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 18287612) is N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is O=C(CSc1nnc(-c2cccc(Cl)c2)o1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is XECCXBZEAAKAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O5S/c18-12-5-1-4-11(7-12)16-21-22-17(28-16)29-9-14(24)19-20-15(25)10-3-2-6-13(8-10)23(26)27/h1-8H,9H2,(H,19,24)(H,20,25).
What are the key properties of N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 433.83 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 18287612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).