(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H15N3O5S — CID 46266347

IUPAC(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cccc(C)c1OC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O5S/c1-11-4-3-5-12(2)16(11)25-15(22)10-27-18-20-19-17(26-18)13-6-8-14(9-7-13)21(23)24/h3-9H,10H2,1-2H3
InChIKeyHVZLWJKWBNGNPP-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.96
Rot. Bonds6

About (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 46266347) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID46266347
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cccc(C)c1OC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O5S/c1-11-4-3-5-12(2)16(11)25-15(22)10-27-18-20-19-17(26-18)13-6-8-14(9-7-13)21(23)24/h3-9H,10H2,1-2H3
InChIKeyHVZLWJKWBNGNPP-UHFFFAOYSA-N
XLogP3.96
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.96
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266344
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
(2,6-dimethylphenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 3126873
N-(2-methyl-4-nitrophenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5038900
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 8527861
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 7417827
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 3311376
N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3912571
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 9344110
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 46266347) is (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cccc(C)c1OC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HVZLWJKWBNGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-11-4-3-5-12(2)16(11)25-15(22)10-27-18-20-19-17(26-18)13-6-8-14(9-7-13)21(23)24/h3-9H,10H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 385.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 46266347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).