2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole

C14H8N4O5S — CID 102367576

IUPAC2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnc(/C=C/c3cccs3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N4O5S/c19-17(20)10-6-9(7-11(8-10)18(21)22)14-16-15-13(23-14)4-3-12-2-1-5-24-12/h1-8H/b4-3+
InChIKeyVHQBZFHGDNMVSK-ONEGZZNKSA-N
MW344.31 g/mol
LogP3.78
Rot. Bonds5

About 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole

2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole (PubChem CID 102367576) has the molecular formula C14H8N4O5S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole
PubChem CID102367576
Molecular FormulaC14H8N4O5S
Molecular Weight344.31 g/mol
Exact Mass344.02
IUPAC Name2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnc(/C=C/c3cccs3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8N4O5S/c19-17(20)10-6-9(7-11(8-10)18(21)22)14-16-15-13(23-14)4-3-12-2-1-5-24-12/h1-8H/b4-3+
InChIKeyVHQBZFHGDNMVSK-ONEGZZNKSA-N
XLogP3.78
TPSA125.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.78
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-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole
CID 167872913
2-chloro-5-(3-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 114770919
2-(3-bromo-5-nitrophenyl)-5-chloro-1,3,4-oxadiazole
CID 114770827
4-[5-(3,5-dinitrophenyl)-1,3,4-oxadiazol-2-yl]-N,N-diphenylaniline
CID 102044178
3,5-dinitro-N-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 4536722
2-[(E)-2-(2-nitrophenyl)ethenyl]thiophene
CID 15723624
2-[5-(3-iodo-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 1259930
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323
2-(4-nitrophenyl)-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30777574
4,5-diphenyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole
CID 126495209

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole (CID 102367576) is 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole is O=[N+]([O-])c1cc(-c2nnc(/C=C/c3cccs3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole?
The InChIKey is VHQBZFHGDNMVSK-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H8N4O5S/c19-17(20)10-6-9(7-11(8-10)18(21)22)14-16-15-13(23-14)4-3-12-2-1-5-24-12/h1-8H/b4-3+.
What are the key properties of 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole?
2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole has a molecular weight of 344.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 102367576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).