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

C16H10ClN3OS2 — CID 2563737

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(SCc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C16H10ClN3OS2/c17-11-7-5-10(6-8-11)15-19-20-16(21-15)22-9-14-18-12-3-1-2-4-13(12)23-14/h1-8H,9H2
InChIKeyOVKPRJOIIRHLGI-UHFFFAOYSA-N
MW359.86 g/mol
LogP5.29
Rot. Bonds4

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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 2563737) has the molecular formula C16H10ClN3OS2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
PubChem CID2563737
Molecular FormulaC16H10ClN3OS2
Molecular Weight359.86 g/mol
Exact Mass359.00
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(SCc3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C16H10ClN3OS2/c17-11-7-5-10(6-8-11)15-19-20-16(21-15)22-9-14-18-12-3-1-2-4-13(12)23-14/h1-8H,9H2
InChIKeyOVKPRJOIIRHLGI-UHFFFAOYSA-N
XLogP5.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.86
LogP ≤ 55.29
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-(4-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole (CID 2563737) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole is Clc1ccc(-c2nnc(SCc3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is OVKPRJOIIRHLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3OS2/c17-11-7-5-10(6-8-11)15-19-20-16(21-15)22-9-14-18-12-3-1-2-4-13(12)23-14/h1-8H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 359.86 g/mol, XLogP of 5.29, 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-(4-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2563737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).