ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

C30H28F3NO4S2 — CID 91265536

IUPACethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(OC)cc2)cc1C
InChIInChI=1S/C30H28F3NO4S2/c1-4-37-28(35)17-38-26-14-13-24(15-19(26)2)39-18-27-25(16-20-5-11-23(36-3)12-6-20)34-29(40-27)21-7-9-22(10-8-21)30(31,32)33/h5-15H,4,16-18H2,1-3H3
InChIKeyAAYMWOJJRQGLLC-UHFFFAOYSA-N
MW587.69 g/mol
LogP7.97
Rot. Bonds11

About ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate

ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 91265536) has the molecular formula C30H28F3NO4S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
PubChem CID91265536
Molecular FormulaC30H28F3NO4S2
Molecular Weight587.69 g/mol
Exact Mass587.14
IUPAC Nameethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(OC)cc2)cc1C
InChIInChI=1S/C30H28F3NO4S2/c1-4-37-28(35)17-38-26-14-13-24(15-19(26)2)39-18-27-25(16-20-5-11-23(36-3)12-6-20)34-29(40-27)21-7-9-22(10-8-21)30(31,32)33/h5-15H,4,16-18H2,1-3H3
InChIKeyAAYMWOJJRQGLLC-UHFFFAOYSA-N
XLogP7.97
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
ethyl 2-[2-methyl-4-[[4-[(pyridin-3-ylmethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 91282373
2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
CID 21109217
2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 10303141
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 21109414
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
ethyl 2-[2-methyl-4-[[4-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109496
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate (CID 91265536) is ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(OC)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is AAYMWOJJRQGLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO4S2/c1-4-37-28(35)17-38-26-14-13-24(15-19(26)2)39-18-27-25(16-20-5-11-23(36-3)12-6-20)34-29(40-27)21-7-9-22(10-8-21)30(31,32)33/h5-15H,4,16-18H2,1-3H3.
What are the key properties of ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 587.69 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 91265536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).