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

C20H15ClN2O3S — CID 2174700

IUPAC4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
SMILESCc1ccc(-c2nnc(SCC#CCOC(=O)c3ccccc3Cl)o2)cc1
InChIInChI=1S/C20H15ClN2O3S/c1-14-8-10-15(11-9-14)18-22-23-20(26-18)27-13-5-4-12-25-19(24)16-6-2-3-7-17(16)21/h2-3,6-11H,12-13H2,1H3
InChIKeyLKSJRTRWOHGYCA-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.65
Rot. Bonds5

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

4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate (PubChem CID 2174700) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
PubChem CID2174700
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
SMILESCc1ccc(-c2nnc(SCC#CCOC(=O)c3ccccc3Cl)o2)cc1
InChIInChI=1S/C20H15ClN2O3S/c1-14-8-10-15(11-9-14)18-22-23-20(26-18)27-13-5-4-12-25-19(24)16-6-2-3-7-17(16)21/h2-3,6-11H,12-13H2,1H3
InChIKeyLKSJRTRWOHGYCA-UHFFFAOYSA-N
XLogP4.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
1-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7816154
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
CID 2174975
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
CID 4675130
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
1-(2-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861626
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 4590664
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
CID 3907869
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
N-(2,3-dichlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7817054
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate?
The IUPAC name of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate (CID 2174700) is 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate.
What is the SMILES notation for 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate?
The canonical SMILES for 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate is Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccccc3Cl)o2)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate?
The InChIKey is LKSJRTRWOHGYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-14-8-10-15(11-9-14)18-22-23-20(26-18)27-13-5-4-12-25-19(24)16-6-2-3-7-17(16)21/h2-3,6-11H,12-13H2,1H3.
What are the key properties of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate?
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate has a molecular weight of 398.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate is sourced from PubChem (CID 2174700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).