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

C17H12Cl2N2OS — CID 3480460

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1Cl
InChIInChI=1S/C17H12Cl2N2OS/c18-14-8-6-13(10-15(14)19)11-23-17-21-20-16(22-17)9-7-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyAQCVRVWEARPXFP-UHFFFAOYSA-N
MW363.27 g/mol
LogP5.84
Rot. Bonds5

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

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole (PubChem CID 3480460) has the molecular formula C17H12Cl2N2OS and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
PubChem CID3480460
Molecular FormulaC17H12Cl2N2OS
Molecular Weight363.27 g/mol
Exact Mass362.00
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1Cl
InChIInChI=1S/C17H12Cl2N2OS/c18-14-8-6-13(10-15(14)19)11-23-17-21-20-16(22-17)9-7-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyAQCVRVWEARPXFP-UHFFFAOYSA-N
XLogP5.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.27
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 4265893
2-benzylsulfanyl-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3305182
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
1,2-dichloro-4-[(E)-3-phenylprop-2-enyl]benzene
CID 70518240
(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283
[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]azanium
CID 4918840
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134101658
1,2-dichloro-4-[[2-(chloromethyl)phenyl]sulfanylmethyl]benzene
CID 12507907
2-(2-phenylethenyl)-5-(trichloromethyl)-1,3,4-oxadiazole
CID 54121484
2-benzylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 562598
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethanamine;hydrochloride
CID 52994589

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole (CID 3480460) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole is Clc1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1Cl.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
The InChIKey is AQCVRVWEARPXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2OS/c18-14-8-6-13(10-15(14)19)11-23-17-21-20-16(22-17)9-7-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole?
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole has a molecular weight of 363.27 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 3480460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).