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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Related Compounds

2-benzylsulfanyl-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3305182
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3480460
[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170686
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
[(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44665081
2-[(3-chlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole
CID 164890357
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134101658
2-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60520620
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558

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).