(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

C16H11F3N4O5S — CID 4831798

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1nnc(-c2cccs2)o1
InChIInChI=1S/C16H11F3N4O5S/c17-16(18,19)9-3-4-10(11(6-9)23(25)26)20-7-14(24)27-8-13-21-22-15(28-13)12-2-1-5-29-12/h1-6,20H,7-8H2
InChIKeyYIEZFLRNNLXBLI-UHFFFAOYSA-N
MW428.35 g/mol
LogP3.88
Rot. Bonds7

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (PubChem CID 4831798) has the molecular formula C16H11F3N4O5S and a molecular weight of 428.35 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
PubChem CID4831798
Molecular FormulaC16H11F3N4O5S
Molecular Weight428.35 g/mol
Exact Mass428.04
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1nnc(-c2cccs2)o1
InChIInChI=1S/C16H11F3N4O5S/c17-16(18,19)9-3-4-10(11(6-9)23(25)26)20-7-14(24)27-8-13-21-22-15(28-13)12-2-1-5-29-12/h1-6,20H,7-8H2
InChIKeyYIEZFLRNNLXBLI-UHFFFAOYSA-N
XLogP3.88
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate (CID 4831798) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1nnc(-c2cccs2)o1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
The InChIKey is YIEZFLRNNLXBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O5S/c17-16(18,19)9-3-4-10(11(6-9)23(25)26)20-7-14(24)27-8-13-21-22-15(28-13)12-2-1-5-29-12/h1-6,20H,7-8H2.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate has a molecular weight of 428.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 4831798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).