4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole

C35H31N3O2S — CID 139945945

IUPAC4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCCc1nc(/C=C/c2cn(Cc3ccc(OCc4nc(-c5ccccc5)oc4C)cc3)cc2-c2ccccc2)cs1
InChIInChI=1S/C35H31N3O2S/c1-3-34-36-30(24-41-34)17-16-29-21-38(22-32(29)27-10-6-4-7-11-27)20-26-14-18-31(19-15-26)39-23-33-25(2)40-35(37-33)28-12-8-5-9-13-28/h4-19,21-22,24H,3,20,23H2,1-2H3/b17-16+
InChIKeyHWXJPFJKLHYBAK-WUKNDPDISA-N
MW557.72 g/mol
LogP8.94
Rot. Bonds10

About 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole

4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 139945945) has the molecular formula C35H31N3O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
PubChem CID139945945
Molecular FormulaC35H31N3O2S
Molecular Weight557.72 g/mol
Exact Mass557.21
IUPAC Name4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCCc1nc(/C=C/c2cn(Cc3ccc(OCc4nc(-c5ccccc5)oc4C)cc3)cc2-c2ccccc2)cs1
InChIInChI=1S/C35H31N3O2S/c1-3-34-36-30(24-41-34)17-16-29-21-38(22-32(29)27-10-6-4-7-11-27)20-26-14-18-31(19-15-26)39-23-33-25(2)40-35(37-33)28-12-8-5-9-13-28/h4-19,21-22,24H,3,20,23H2,1-2H3/b17-16+
InChIKeyHWXJPFJKLHYBAK-WUKNDPDISA-N
XLogP8.94
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole with MolForge

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Related Compounds

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5-(4-fluorophenyl)-N-(2-(2-(4-methoxyphenyl)thiazol-4-yl)ethyl)oxazole-2-carboxamide
CID 76145348
2-(1,3-Benzothiazol-2-yl)-5-(2-methoxyphenyl)-1,3-oxazole
CID 71499971
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CID 102458611
N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-2-fluoro-N-propylbenzamide
CID 3946249
N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 4040977
1-[2-[4-[[5-(4-Fluorophenyl)-1,3-oxazol-2-yl]methoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 8197991
2-[[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650
[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 29771723
3-[5-(4-Fluorophenyl)-1,3-oxazol-2-yl]-1-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 30766111
2-[[2-(2,4-Dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 46567205

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole (CID 139945945) is 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole is CCc1nc(/C=C/c2cn(Cc3ccc(OCc4nc(-c5ccccc5)oc4C)cc3)cc2-c2ccccc2)cs1.
What is the InChIKey of 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?
The InChIKey is HWXJPFJKLHYBAK-WUKNDPDISA-N. The full InChI is InChI=1S/C35H31N3O2S/c1-3-34-36-30(24-41-34)17-16-29-21-38(22-32(29)27-10-6-4-7-11-27)20-26-14-18-31(19-15-26)39-23-33-25(2)40-35(37-33)28-12-8-5-9-13-28/h4-19,21-22,24H,3,20,23H2,1-2H3/b17-16+.
What are the key properties of 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole?
4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 557.72 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-4-phenylpyrrol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 139945945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).