5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C19H17ClN2O3S — CID 9034334

IUPAC5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(/C(Cl)=C/c3ccc(SC)cc3)n2)cc1OC
InChIInChI=1S/C19H17ClN2O3S/c1-23-16-9-6-13(11-17(16)24-2)18-21-19(25-22-18)15(20)10-12-4-7-14(26-3)8-5-12/h4-11H,1-3H3/b15-10-
InChIKeyKNUNJZHPBIUNCB-GDNBJRDFSA-N
MW388.88 g/mol
LogP5.21
Rot. Bonds6

About 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 9034334) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID9034334
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(/C(Cl)=C/c3ccc(SC)cc3)n2)cc1OC
InChIInChI=1S/C19H17ClN2O3S/c1-23-16-9-6-13(11-17(16)24-2)18-21-19(25-22-18)15(20)10-12-4-7-14(26-3)8-5-12/h4-11H,1-3H3/b15-10-
InChIKeyKNUNJZHPBIUNCB-GDNBJRDFSA-N
XLogP5.21
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.88
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034304
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9035610
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
5-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041756
5-[(Z)-1-chloro-2-(4-methoxyphenyl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9041072
5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041813
5-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038059
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 8831623
5-[(Z)-1-chloro-2-phenylethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038019
5-[(Z)-1-chloro-2-(3,4-difluorophenyl)ethenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 9036721
5-[(Z)-1-chloro-2-phenylethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9036804
3-[(Z)-2-chloro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenol
CID 9036620

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 9034334) is 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(/C(Cl)=C/c3ccc(SC)cc3)n2)cc1OC.
What is the InChIKey of 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is KNUNJZHPBIUNCB-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-23-16-9-6-13(11-17(16)24-2)18-21-19(25-22-18)15(20)10-12-4-7-14(26-3)8-5-12/h4-11H,1-3H3/b15-10-.
What are the key properties of 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 388.88 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9034334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).