2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C16H12N4O5S — CID 3134094

IUPAC2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O5S/c21-13-6-1-3-10(7-13)15-18-19-16(25-15)26-9-14(22)17-11-4-2-5-12(8-11)20(23)24/h1-8,21H,9H2,(H,17,22)
InChIKeyHEBSKHFTWAPUJP-UHFFFAOYSA-N
MW372.36 g/mol
LogP3.08
Rot. Bonds6

About 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3134094) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID3134094
Molecular FormulaC16H12N4O5S
Molecular Weight372.36 g/mol
Exact Mass372.05
IUPAC Name2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N4O5S/c21-13-6-1-3-10(7-13)15-18-19-16(25-15)26-9-14(22)17-11-4-2-5-12(8-11)20(23)24/h1-8,21H,9H2,(H,17,22)
InChIKeyHEBSKHFTWAPUJP-UHFFFAOYSA-N
XLogP3.08
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 53.08
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-(3,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731776
N-naphthalen-2-yl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343641
N-(3-chlorophenyl)-2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1374929
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 692406
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3936980
N-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343682
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4538146
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
N-(2,4-dichlorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 56731773
N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9343713
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3134094) is 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is O=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is HEBSKHFTWAPUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c21-13-6-1-3-10(7-13)15-18-19-16(25-15)26-9-14(22)17-11-4-2-5-12(8-11)20(23)24/h1-8,21H,9H2,(H,17,22).
What are the key properties of 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 372.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3134094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).