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

C20H15BrN2O4S — CID 4590664

IUPAC4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC#CCSc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C20H15BrN2O4S/c1-25-15-10-8-14(9-11-15)19(24)26-12-4-5-13-28-20-23-22-18(27-20)16-6-2-3-7-17(16)21/h2-3,6-11H,12-13H2,1H3
InChIKeyJFZZSYDSPPYJGN-UHFFFAOYSA-N
MW459.32 g/mol
LogP4.46
Rot. Bonds6

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

4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate (PubChem CID 4590664) has the molecular formula C20H15BrN2O4S and a molecular weight of 459.32 g/mol. Its IUPAC name is 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate.

Molecular Properties

Compound Name4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
PubChem CID4590664
Molecular FormulaC20H15BrN2O4S
Molecular Weight459.32 g/mol
Exact Mass457.99
IUPAC Name4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC#CCSc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C20H15BrN2O4S/c1-25-15-10-8-14(9-11-15)19(24)26-12-4-5-13-28-20-23-22-18(27-20)16-6-2-3-7-17(16)21/h2-3,6-11H,12-13H2,1H3
InChIKeyJFZZSYDSPPYJGN-UHFFFAOYSA-N
XLogP4.46
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate 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
1-(4-methoxyphenyl)-5-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]pent-3-yn-1-one
CID 7354098
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290
3-(N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-methoxyanilino)propanamide
CID 24528153
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
CID 2174975
4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
CID 3907869
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
(2R)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)propan-1-one
CID 40791549
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
ethyl 5-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4213933

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate?
The IUPAC name of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate (CID 4590664) is 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate.
What is the SMILES notation for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate?
The canonical SMILES for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate is COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate?
The InChIKey is JFZZSYDSPPYJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S/c1-25-15-10-8-14(9-11-15)19(24)26-12-4-5-13-28-20-23-22-18(27-20)16-6-2-3-7-17(16)21/h2-3,6-11H,12-13H2,1H3.
What are the key properties of 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate?
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate has a molecular weight of 459.32 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate is sourced from PubChem (CID 4590664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).