2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole

C16H11N3OS2 — CID 2408764

IUPAC2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIInChI=1S/C16H11N3OS2/c1-2-4-14-13(3-1)18-16(22-14)21-9-11-5-7-12(8-6-11)15-19-17-10-20-15/h1-8,10H,9H2
InChIKeyVMPTVFSLZLVKBC-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.64
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole

2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 2408764) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole
PubChem CID2408764
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC Name2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole
SMILESc1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1
InChIInChI=1S/C16H11N3OS2/c1-2-4-14-13(3-1)18-16(22-14)21-9-11-5-7-12(8-6-11)15-19-17-10-20-15/h1-8,10H,9H2
InChIKeyVMPTVFSLZLVKBC-UHFFFAOYSA-N
XLogP4.64
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole (CID 2408764) is 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole is c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is VMPTVFSLZLVKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c1-2-4-14-13(3-1)18-16(22-14)21-9-11-5-7-12(8-6-11)15-19-17-10-20-15/h1-8,10H,9H2.
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole?
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 325.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2408764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).