2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

C14H10ClF3N2OS — CID 134101658

IUPAC2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(/C=C/c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H10ClF3N2OS/c15-10-4-1-9(2-5-10)3-6-12-19-20-14(21-12)22-8-7-11(16)13(17)18/h1-6H,7-8H2/b6-3+
InChIKeyWFFLWPPVXKEOFR-ZZXKWVIFSA-N
MW346.76 g/mol
LogP5.45
Rot. Bonds6

About 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 134101658) has the molecular formula C14H10ClF3N2OS and a molecular weight of 346.76 g/mol. Its IUPAC name is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID134101658
Molecular FormulaC14H10ClF3N2OS
Molecular Weight346.76 g/mol
Exact Mass346.02
IUPAC Name2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(/C=C/c2ccc(Cl)cc2)o1
InChIInChI=1S/C14H10ClF3N2OS/c15-10-4-1-9(2-5-10)3-6-12-19-20-14(21-12)22-8-7-11(16)13(17)18/h1-6H,7-8H2/b6-3+
InChIKeyWFFLWPPVXKEOFR-ZZXKWVIFSA-N
XLogP5.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.76
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenoxy)methyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134093044
2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 1487991
2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 19811954
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
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-phenylethenyl)-1,3,4-oxadiazole
CID 3480460
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 134087800
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
5-ethyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155754142
[2-[2-(4-chlorophenyl)ethenyl]-5-methyl-1,3-oxazol-4-yl]methanol
CID 54141260

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (CID 134101658) is 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is FC(F)=C(F)CCSc1nnc(/C=C/c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is WFFLWPPVXKEOFR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H10ClF3N2OS/c15-10-4-1-9(2-5-10)3-6-12-19-20-14(21-12)22-8-7-11(16)13(17)18/h1-6H,7-8H2/b6-3+.
What are the key properties of 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 346.76 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chlorophenyl)ethenyl]-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 134101658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).