ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate

C26H28F3NO4S2 — CID 21109558

IUPACethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate
SMILESCCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CO)ccc1OC(C)C(=O)OCC
InChIInChI=1S/C26H28F3NO4S2/c1-4-6-18-13-20(11-12-22(18)34-16(3)25(32)33-5-2)35-15-23-21(14-31)30-24(36-23)17-7-9-19(10-8-17)26(27,28)29/h7-13,16,31H,4-6,14-15H2,1-3H3
InChIKeyPCMHFWQXFNPHNE-UHFFFAOYSA-N
MW539.64 g/mol
LogP6.90
Rot. Bonds11

About ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate

ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate (PubChem CID 21109558) has the molecular formula C26H28F3NO4S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate
PubChem CID21109558
Molecular FormulaC26H28F3NO4S2
Molecular Weight539.64 g/mol
Exact Mass539.14
IUPAC Nameethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate
SMILESCCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CO)ccc1OC(C)C(=O)OCC
InChIInChI=1S/C26H28F3NO4S2/c1-4-6-18-13-20(11-12-22(18)34-16(3)25(32)33-5-2)35-15-23-21(14-31)30-24(36-23)17-7-9-19(10-8-17)26(27,28)29/h7-13,16,31H,4-6,14-15H2,1-3H3
InChIKeyPCMHFWQXFNPHNE-UHFFFAOYSA-N
XLogP6.90
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 162535274
2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109259
2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109277
ethyl 2-[2-methyl-4-[[4-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109496
ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 21109497
ethyl 2-[2-methyl-4-[[4-[(4-pentanoylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109481
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
ethyl 2-[4-[[4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 21109500
2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 10303141
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-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate
CID 21109408
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate (CID 21109558) is ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate is CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CO)ccc1OC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate?
The InChIKey is PCMHFWQXFNPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4S2/c1-4-6-18-13-20(11-12-22(18)34-16(3)25(32)33-5-2)35-15-23-21(14-31)30-24(36-23)17-7-9-19(10-8-17)26(27,28)29/h7-13,16,31H,4-6,14-15H2,1-3H3.
What are the key properties of ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate?
ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate has a molecular weight of 539.64 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate is sourced from PubChem (CID 21109558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).