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

C19H12Cl2N2O5S — CID 3907869

IUPAC4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
SMILESO=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2Cl)o1)c1ccc(O)c(O)c1
InChIInChI=1S/C19H12Cl2N2O5S/c20-12-4-5-13(14(21)10-12)17-22-23-19(28-17)29-8-2-1-7-27-18(26)11-3-6-15(24)16(25)9-11/h3-6,9-10,24-25H,7-8H2
InChIKeyLXAWHIJWKALDEN-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.41
Rot. Bonds5

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

4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate (PubChem CID 3907869) has the molecular formula C19H12Cl2N2O5S and a molecular weight of 451.29 g/mol. Its IUPAC name is 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate.

Molecular Properties

Compound Name4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
PubChem CID3907869
Molecular FormulaC19H12Cl2N2O5S
Molecular Weight451.29 g/mol
Exact Mass449.98
IUPAC Name4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
SMILESO=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2Cl)o1)c1ccc(O)c(O)c1
InChIInChI=1S/C19H12Cl2N2O5S/c20-12-4-5-13(14(21)10-12)17-22-23-19(28-17)29-8-2-1-7-27-18(26)11-3-6-15(24)16(25)9-11/h3-6,9-10,24-25H,7-8H2
InChIKeyLXAWHIJWKALDEN-UHFFFAOYSA-N
XLogP4.41
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate with MolForge

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Related Compounds

4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
CID 4675130
ethyl 4-[[2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3969632
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 4590664
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700
benzyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1102828
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 6456829
4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-nitrobenzoate
CID 3412506
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
CID 158707027
4-[[5-(4-chloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557966

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate?
The IUPAC name of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate (CID 3907869) is 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate.
What is the SMILES notation for 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate?
The canonical SMILES for 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate is O=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2Cl)o1)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate?
The InChIKey is LXAWHIJWKALDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O5S/c20-12-4-5-13(14(21)10-12)17-22-23-19(28-17)29-8-2-1-7-27-18(26)11-3-6-15(24)16(25)9-11/h3-6,9-10,24-25H,7-8H2.
What are the key properties of 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate?
4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate has a molecular weight of 451.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 3907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).