2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole

C17H13ClN2OS — CID 4265893

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
SMILESClc1cccc(CSc2nnc(C=Cc3ccccc3)o2)c1
InChIInChI=1S/C17H13ClN2OS/c18-15-8-4-7-14(11-15)12-22-17-20-19-16(21-17)10-9-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyROTNAYBZULVTIW-UHFFFAOYSA-N
MW328.82 g/mol
LogP5.19
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole

2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole (PubChem CID 4265893) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
PubChem CID4265893
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
SMILESClc1cccc(CSc2nnc(C=Cc3ccccc3)o2)c1
InChIInChI=1S/C17H13ClN2OS/c18-15-8-4-7-14(11-15)12-22-17-20-19-16(21-17)10-9-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyROTNAYBZULVTIW-UHFFFAOYSA-N
XLogP5.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.82
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole (CID 4265893) is 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole is Clc1cccc(CSc2nnc(C=Cc3ccccc3)o2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The InChIKey is ROTNAYBZULVTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-15-8-4-7-14(11-15)12-22-17-20-19-16(21-17)10-9-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole has a molecular weight of 328.82 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4265893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).