2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole

C17H12ClN3OS — CID 858965

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C17H12ClN3OS/c18-12-7-5-11(6-8-12)10-23-17-21-20-16(22-17)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2
InChIKeyBWEOORAOMZGAAD-UHFFFAOYSA-N
MW341.82 g/mol
LogP5.16
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (PubChem CID 858965) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
PubChem CID858965
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIInChI=1S/C17H12ClN3OS/c18-12-7-5-11(6-8-12)10-23-17-21-20-16(22-17)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2
InChIKeyBWEOORAOMZGAAD-UHFFFAOYSA-N
XLogP5.16
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.82
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole (CID 858965) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
The InChIKey is BWEOORAOMZGAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3OS/c18-12-7-5-11(6-8-12)10-23-17-21-20-16(22-17)14-9-19-15-4-2-1-3-13(14)15/h1-9,19H,10H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole has a molecular weight of 341.82 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 858965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).