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

C16H10BrN3OS2 — CID 2531424

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(SCc2nc3ccccc3s2)o1
InChIInChI=1S/C16H10BrN3OS2/c17-11-6-2-1-5-10(11)15-19-20-16(21-15)22-9-14-18-12-7-3-4-8-13(12)23-14/h1-8H,9H2
InChIKeyVPFJYRLULMPQOG-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.40
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole (PubChem CID 2531424) has the molecular formula C16H10BrN3OS2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
PubChem CID2531424
Molecular FormulaC16H10BrN3OS2
Molecular Weight404.31 g/mol
Exact Mass402.94
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole
SMILESBrc1ccccc1-c1nnc(SCc2nc3ccccc3s2)o1
InChIInChI=1S/C16H10BrN3OS2/c17-11-6-2-1-5-10(11)15-19-20-16(21-15)22-9-14-18-12-7-3-4-8-13(12)23-14/h1-8H,9H2
InChIKeyVPFJYRLULMPQOG-UHFFFAOYSA-N
XLogP5.40
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole (CID 2531424) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole is Brc1ccccc1-c1nnc(SCc2nc3ccccc3s2)o1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
The InChIKey is VPFJYRLULMPQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3OS2/c17-11-6-2-1-5-10(11)15-19-20-16(21-15)22-9-14-18-12-7-3-4-8-13(12)23-14/h1-8H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole has a molecular weight of 404.31 g/mol, XLogP of 5.40, 4 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-ylmethylsulfanyl)-5-(2-bromophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2531424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).