2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole

C17H13BrN2O3S — CID 2606732

IUPAC2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C17H13BrN2O3S/c18-13-4-2-1-3-12(13)17-20-19-16(23-17)10-24-11-5-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2
InChIKeyZPXRYASMFQGHOJ-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.56
Rot. Bonds4

About 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole

2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 2606732) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID2606732
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C17H13BrN2O3S/c18-13-4-2-1-3-12(13)17-20-19-16(23-17)10-24-11-5-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2
InChIKeyZPXRYASMFQGHOJ-UHFFFAOYSA-N
XLogP4.56
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
CID 78759890
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-(2-bromophenyl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2532092
2-(2-bromophenyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 8706404
2-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82160241
2-(2-bromophenyl)-5-[(3-chloro-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30765253
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 60588645
2-(2-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 9360305
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 29434853
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 33481773

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 2606732) is 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(CSc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is ZPXRYASMFQGHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c18-13-4-2-1-3-12(13)17-20-19-16(23-17)10-24-11-5-6-14-15(9-11)22-8-7-21-14/h1-6,9H,7-8,10H2.
What are the key properties of 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 405.27 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2606732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).