methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

C17H13BrN2O3S — CID 5125290

IUPACmethyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C17H13BrN2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-24-17-20-19-15(23-17)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3
InChIKeyYIPITNCEWJHGLY-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.58
Rot. Bonds5

About methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 5125290) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID5125290
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Namemethyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3Br)o2)cc1
InChIInChI=1S/C17H13BrN2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-24-17-20-19-15(23-17)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3
InChIKeyYIPITNCEWJHGLY-UHFFFAOYSA-N
XLogP4.58
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 135550309
methyl 4-[[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7418287
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 4590664
2-[5-[[4-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 3165512
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 16571829
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propylphenyl)acetamide
CID 24571112
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 24618655
methyl 4-[[5-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 163297322
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 5125290) is methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccccc3Br)o2)cc1.
What is the InChIKey of methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is YIPITNCEWJHGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-22-16(21)12-8-6-11(7-9-12)10-24-17-20-19-15(23-17)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 405.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 5125290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).