5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole

C18H15N3OS2 — CID 38875128

IUPAC5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CSC3=Nc4ccccc4CS3)n2)cc1
InChIInChI=1S/C18H15N3OS2/c1-2-6-13(7-3-1)10-16-20-17(22-21-16)12-24-18-19-15-9-5-4-8-14(15)11-23-18/h1-9H,10-12H2
InChIKeyRQZMKSLWJBJIBC-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.83
Rot. Bonds4

About 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole

5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole (PubChem CID 38875128) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole
PubChem CID38875128
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CSC3=Nc4ccccc4CS3)n2)cc1
InChIInChI=1S/C18H15N3OS2/c1-2-6-13(7-3-1)10-16-20-17(22-21-16)12-24-18-19-15-9-5-4-8-14(15)11-23-18/h1-9H,10-12H2
InChIKeyRQZMKSLWJBJIBC-UHFFFAOYSA-N
XLogP4.83
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole?
The IUPAC name of 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole (CID 38875128) is 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole is c1ccc(Cc2noc(CSC3=Nc4ccccc4CS3)n2)cc1.
What is the InChIKey of 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole?
The InChIKey is RQZMKSLWJBJIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-2-6-13(7-3-1)10-16-20-17(22-21-16)12-24-18-19-15-9-5-4-8-14(15)11-23-18/h1-9H,10-12H2.
What are the key properties of 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole?
5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole has a molecular weight of 353.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole is sourced from PubChem (CID 38875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).