2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole

C17H12BrN3OS2 — CID 78834084

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSCc2nc3ccccc3s2)o1
InChIInChI=1S/C17H12BrN3OS2/c18-12-6-2-1-5-11(12)17-21-20-15(22-17)9-23-10-16-19-13-7-3-4-8-14(13)24-16/h1-8H,9-10H2
InChIKeyBRDPQKKUHSBHKM-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.54
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole

2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole (PubChem CID 78834084) has the molecular formula C17H12BrN3OS2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
PubChem CID78834084
Molecular FormulaC17H12BrN3OS2
Molecular Weight418.34 g/mol
Exact Mass416.96
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(CSCc2nc3ccccc3s2)o1
InChIInChI=1S/C17H12BrN3OS2/c18-12-6-2-1-5-11(12)17-21-20-15(22-17)9-23-10-16-19-13-7-3-4-8-14(13)24-16/h1-8H,9-10H2
InChIKeyBRDPQKKUHSBHKM-UHFFFAOYSA-N
XLogP5.54
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229712
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]aniline
CID 43249000
2-(2-bromophenyl)-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2532092
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3989785
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-(2-bromophenyl)-5-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazole
CID 78834064
2-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82160241
4-[5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 60588645
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 7300594
5-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 2501661
2-(2-bromophenyl)-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 8706404

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole (CID 78834084) is 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(CSCc2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
The InChIKey is BRDPQKKUHSBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3OS2/c18-12-6-2-1-5-11(12)17-21-20-15(22-17)9-23-10-16-19-13-7-3-4-8-14(13)24-16/h1-8H,9-10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole has a molecular weight of 418.34 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanylmethyl)-5-(2-bromophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 78834084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).