2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole

C10H10BrClN2OS — CID 79981773

IUPAC2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CCCCl)o2)sc1Br
InChIInChI=1S/C10H10BrClN2OS/c1-6-5-7(16-9(6)11)10-14-13-8(15-10)3-2-4-12/h5H,2-4H2,1H3
InChIKeyGJWMJARCCNMJIG-UHFFFAOYSA-N
MW321.63 g/mol
LogP4.04
Rot. Bonds4

About 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole

2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole (PubChem CID 79981773) has the molecular formula C10H10BrClN2OS and a molecular weight of 321.63 g/mol. Its IUPAC name is 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole
PubChem CID79981773
Molecular FormulaC10H10BrClN2OS
Molecular Weight321.63 g/mol
Exact Mass319.94
IUPAC Name2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(CCCCl)o2)sc1Br
InChIInChI=1S/C10H10BrClN2OS/c1-6-5-7(16-9(6)11)10-14-13-8(15-10)3-2-4-12/h5H,2-4H2,1H3
InChIKeyGJWMJARCCNMJIG-UHFFFAOYSA-N
XLogP4.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.63
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 79996238
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 43513385
2-(3-chloropropyl)-5-(2,5-dimethylphenyl)-1,3,4-oxadiazole
CID 43513368
2-(3-chloropropyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 43513417
4-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 80537709
2-(3-chloropropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole
CID 65199305
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 63209997
5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784
2-(5-bromo-4-methylthiophen-2-yl)-5-(2-chloroethyl)-1,3,4-thiadiazole
CID 79996522
N-[2-[5-(4,5-dimethylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 65238569
[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]methanamine
CID 79997465

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole (CID 79981773) is 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(CCCCl)o2)sc1Br.
What is the InChIKey of 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole?
The InChIKey is GJWMJARCCNMJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2OS/c1-6-5-7(16-9(6)11)10-14-13-8(15-10)3-2-4-12/h5H,2-4H2,1H3.
What are the key properties of 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole?
2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole has a molecular weight of 321.63 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylthiophen-2-yl)-5-(3-chloropropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 79981773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).