1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C17H13N3O5S — CID 1265035

IUPAC1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S/c21-15(12-5-4-6-13(9-12)20(22)23)11-26-17-19-18-16(25-17)10-24-14-7-2-1-3-8-14/h1-9H,10-11H2
InChIKeyKZKXJTSLPNWXLZ-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.53
Rot. Bonds8

About 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1265035) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID1265035
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S/c21-15(12-5-4-6-13(9-12)20(22)23)11-26-17-19-18-16(25-17)10-24-14-7-2-1-3-8-14/h1-9H,10-11H2
InChIKeyKZKXJTSLPNWXLZ-UHFFFAOYSA-N
XLogP3.53
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
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

2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5223423
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681
S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968609
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 92658703
5-nitro-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]benzaldehyde
CID 126388983
N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644932
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 1155287
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1265035) is 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(COc2ccccc2)o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is KZKXJTSLPNWXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c21-15(12-5-4-6-13(9-12)20(22)23)11-26-17-19-18-16(25-17)10-24-14-7-2-1-3-8-14/h1-9H,10-11H2.
What are the key properties of 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 371.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1265035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).