4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate

C19H12FN3O5S — CID 3709073

IUPAC4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate
SMILESO=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1F
InChIInChI=1S/C19H12FN3O5S/c20-16-6-2-1-5-15(16)18(24)27-11-3-4-12-29-19-22-21-17(28-19)13-7-9-14(10-8-13)23(25)26/h1-2,5-10H,11-12H2
InChIKeyOFHNRODBCUXHGD-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.74
Rot. Bonds6

About 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate

4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate (PubChem CID 3709073) has the molecular formula C19H12FN3O5S and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate.

Molecular Properties

Compound Name4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate
PubChem CID3709073
Molecular FormulaC19H12FN3O5S
Molecular Weight413.39 g/mol
Exact Mass413.05
IUPAC Name4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate
SMILESO=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1F
InChIInChI=1S/C19H12FN3O5S/c20-16-6-2-1-5-15(16)18(24)27-11-3-4-12-29-19-22-21-17(28-19)13-7-9-14(10-8-13)23(25)26/h1-2,5-10H,11-12H2
InChIKeyOFHNRODBCUXHGD-UHFFFAOYSA-N
XLogP3.74
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.74
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate
CID 3412506
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
CID 2174975
1-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-one
CID 1084434
2-(4-nitrophenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 46264584
1-(2-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861626
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)phenyl]acetamide
CID 4291712
(2,6-dimethylphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266347
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
CID 4675130
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7342218
(4-methoxyphenyl) 2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 46266344

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate?
The IUPAC name of 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate (CID 3709073) is 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate.
What is the SMILES notation for 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate?
The canonical SMILES for 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate is O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1F.
What is the InChIKey of 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate?
The InChIKey is OFHNRODBCUXHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O5S/c20-16-6-2-1-5-15(16)18(24)27-11-3-4-12-29-19-22-21-17(28-19)13-7-9-14(10-8-13)23(25)26/h1-2,5-10H,11-12H2.
What are the key properties of 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate?
4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate has a molecular weight of 413.39 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate is sourced from PubChem (CID 3709073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).