2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

C18H16ClFN2O3S — CID 60558824

IUPAC2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3ccc(F)c(Cl)c3)o2)cc1OC
InChIInChI=1S/C18H16ClFN2O3S/c1-10(11-4-6-14(20)13(19)8-11)26-18-22-21-17(25-18)12-5-7-15(23-2)16(9-12)24-3/h4-10H,1-3H3
InChIKeyYFMQHSRVYUOAMQ-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.40
Rot. Bonds6

About 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 60558824) has the molecular formula C18H16ClFN2O3S and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID60558824
Molecular FormulaC18H16ClFN2O3S
Molecular Weight394.86 g/mol
Exact Mass394.06
IUPAC Name2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3ccc(F)c(Cl)c3)o2)cc1OC
InChIInChI=1S/C18H16ClFN2O3S/c1-10(11-4-6-14(20)13(19)8-11)26-18-22-21-17(25-18)12-5-7-15(23-2)16(9-12)24-3/h4-10H,1-3H3
InChIKeyYFMQHSRVYUOAMQ-UHFFFAOYSA-N
XLogP5.40
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7857401
2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55390132
(2S)-1-(3,4-difluorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7458198
2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazole
CID 60558751
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 60558509
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
(2S)-N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7857374
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 60558824) is 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SC(C)c3ccc(F)c(Cl)c3)o2)cc1OC.
What is the InChIKey of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is YFMQHSRVYUOAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O3S/c1-10(11-4-6-14(20)13(19)8-11)26-18-22-21-17(25-18)12-5-7-15(23-2)16(9-12)24-3/h4-10H,1-3H3.
What are the key properties of 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 394.86 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 60558824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).