2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole

C24H22ClFN4O4S — CID 11670806

IUPAC2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole
SMILESCc1cc(OCc2coc(/C=C/c3ccc(Cl)cc3F)n2)ccc1CS(=O)(=O)CCn1ccnn1
InChIInChI=1S/C24H22ClFN4O4S/c1-17-12-22(6-3-19(17)16-35(31,32)11-10-30-9-8-27-29-30)33-14-21-15-34-24(28-21)7-4-18-2-5-20(25)13-23(18)26/h2-9,12-13,15H,10-11,14,16H2,1H3/b7-4+
InChIKeyVGTZEWNIRTVWAG-QPJJXVBHSA-N
MW516.98 g/mol
LogP4.73
Rot. Bonds10

About 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 11670806) has the molecular formula C24H22ClFN4O4S and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole
PubChem CID11670806
Molecular FormulaC24H22ClFN4O4S
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole
SMILESCc1cc(OCc2coc(/C=C/c3ccc(Cl)cc3F)n2)ccc1CS(=O)(=O)CCn1ccnn1
InChIInChI=1S/C24H22ClFN4O4S/c1-17-12-22(6-3-19(17)16-35(31,32)11-10-30-9-8-27-29-30)33-14-21-15-34-24(28-21)7-4-18-2-5-20(25)13-23(18)26/h2-9,12-13,15H,10-11,14,16H2,1H3/b7-4+
InChIKeyVGTZEWNIRTVWAG-QPJJXVBHSA-N
XLogP4.73
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(5-fluoro-1H-indol-2-yl)-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole
CID 135438375
pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
CID 11215313
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 69423438
2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175061576
2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175067150
4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
CID 69292874
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575697
[1-[3-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenoxy]propyl]imidazol-2-yl]methanol
CID 139970252
methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11215375
4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 139970307
N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 69292205

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole (CID 11670806) is 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole is Cc1cc(OCc2coc(/C=C/c3ccc(Cl)cc3F)n2)ccc1CS(=O)(=O)CCn1ccnn1.
What is the InChIKey of 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is VGTZEWNIRTVWAG-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-17-12-22(6-3-19(17)16-35(31,32)11-10-30-9-8-27-29-30)33-14-21-15-34-24(28-21)7-4-18-2-5-20(25)13-23(18)26/h2-9,12-13,15H,10-11,14,16H2,1H3/b7-4+.
What are the key properties of 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 516.98 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chloro-2-fluorophenyl)ethenyl]-4-[[3-methyl-4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 11670806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).