(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H13N3O6S — CID 46266344

IUPAC(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(OC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C17H13N3O6S/c1-24-13-6-8-14(9-7-13)25-15(21)10-27-17-19-18-16(26-17)11-2-4-12(5-3-11)20(22)23/h2-9H,10H2,1H3
InChIKeyYWSLELVREJFMEO-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.35
Rot. Bonds7

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

(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 46266344) has the molecular formula C17H13N3O6S and a molecular weight of 387.37 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID46266344
Molecular FormulaC17H13N3O6S
Molecular Weight387.37 g/mol
Exact Mass387.05
IUPAC Name(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOc1ccc(OC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C17H13N3O6S/c1-24-13-6-8-14(9-7-13)25-15(21)10-27-17-19-18-16(26-17)11-2-4-12(5-3-11)20(22)23/h2-9H,10H2,1H3
InChIKeyYWSLELVREJFMEO-UHFFFAOYSA-N
XLogP3.35
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.35
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266347
N-(2-methoxy-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3898640
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
(4-methoxy-2-nitrophenyl) 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 55340789
(2-fluorophenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78776785
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43952651
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 171358424
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5238841
N,N-bis(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7170626

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 46266344) is (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COc1ccc(OC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YWSLELVREJFMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6S/c1-24-13-6-8-14(9-7-13)25-15(21)10-27-17-19-18-16(26-17)11-2-4-12(5-3-11)20(22)23/h2-9H,10H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 387.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 46266344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).