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

C19H12FN3O5S — CID 3412506

IUPAC4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate
SMILESO=C(OCC#CCSc1nnc(-c2cccc(F)c2)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12FN3O5S/c20-15-5-3-4-14(12-15)17-21-22-19(28-17)29-11-2-1-10-27-18(24)13-6-8-16(9-7-13)23(25)26/h3-9,12H,10-11H2
InChIKeyXSUGLJMVPQIWKX-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.74
Rot. Bonds6

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

4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate (PubChem CID 3412506) has the molecular formula C19H12FN3O5S and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate.

Molecular Properties

Compound Name4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate
PubChem CID3412506
Molecular FormulaC19H12FN3O5S
Molecular Weight413.39 g/mol
Exact Mass413.05
IUPAC Name4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate
SMILESO=C(OCC#CCSc1nnc(-c2cccc(F)c2)o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H12FN3O5S/c20-15-5-3-4-14(12-15)17-21-22-19(28-17)29-11-2-1-10-27-18(24)13-6-8-16(9-7-13)23(25)26/h3-9,12H,10-11H2
InChIKeyXSUGLJMVPQIWKX-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-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate
CID 3709073
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
CID 4675130
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 859864
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 73350895
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 4317308
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9458811
N-(2-chloro-4-fluorophenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3995955
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
CID 2174975
1-(3-nitrophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 967579
N,N-dimethyl-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084433

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate?
The IUPAC name of 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate (CID 3412506) is 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate.
What is the SMILES notation for 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate?
The canonical SMILES for 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate is O=C(OCC#CCSc1nnc(-c2cccc(F)c2)o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate?
The InChIKey is XSUGLJMVPQIWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O5S/c20-15-5-3-4-14(12-15)17-21-22-19(28-17)29-11-2-1-10-27-18(24)13-6-8-16(9-7-13)23(25)26/h3-9,12H,10-11H2.
What are the key properties of 4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate?
4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate 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-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate is sourced from PubChem (CID 3412506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).