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

C18H15N3O6S — CID 92644547

IUPAC2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCOc1cccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H15N3O6S/c1-25-14-3-2-4-15(9-14)26-10-17-19-20-18(27-17)28-11-16(22)12-5-7-13(8-6-12)21(23)24/h2-9H,10-11H2,1H3
InChIKeyWACPLEMIRLCIIR-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.54
Rot. Bonds9

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

2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 92644547) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID92644547
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESCOc1cccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIInChI=1S/C18H15N3O6S/c1-25-14-3-2-4-15(9-14)26-10-17-19-20-18(27-17)28-11-16(22)12-5-7-13(8-6-12)21(23)24/h2-9H,10-11H2,1H3
InChIKeyWACPLEMIRLCIIR-UHFFFAOYSA-N
XLogP3.54
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone with MolForge

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Related Compounds

1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1265035
N-(2,6-dichloro-4-nitrophenyl)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644932
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 1155287
3-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862358
N-[4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 2562739
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 3171553
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 92531422
S-[5-[(3-nitrophenoxy)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
CID 56968609
1-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330
N-(3-methoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612561
(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862352
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 92658703

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 92644547) is 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is COc1cccc(OCc2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1.
What is the InChIKey of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is WACPLEMIRLCIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-25-14-3-2-4-15(9-14)26-10-17-19-20-18(27-17)28-11-16(22)12-5-7-13(8-6-12)21(23)24/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 401.40 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 92644547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).