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

C25H26F3NO4S2 — CID 59113653

IUPACethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC)c(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1OC
InChIInChI=1S/C25H26F3NO4S2/c1-5-33-23(30)11-8-17-12-20(32-4)21(13-19(17)31-3)34-14-22-15(2)29-24(35-22)16-6-9-18(10-7-16)25(26,27)28/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3
InChIKeyJDNVBNYGXWJFDA-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.94
Rot. Bonds10

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

ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate (PubChem CID 59113653) has the molecular formula C25H26F3NO4S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate
PubChem CID59113653
Molecular FormulaC25H26F3NO4S2
Molecular Weight525.61 g/mol
Exact Mass525.13
IUPAC Nameethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC)c(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1OC
InChIInChI=1S/C25H26F3NO4S2/c1-5-33-23(30)11-8-17-12-20(32-4)21(13-19(17)31-3)34-14-22-15(2)29-24(35-22)16-6-9-18(10-7-16)25(26,27)28/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3
InChIKeyJDNVBNYGXWJFDA-UHFFFAOYSA-N
XLogP6.94
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate (CID 59113653) is ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate is CCOC(=O)CCc1cc(OC)c(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1OC.
What is the InChIKey of ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate?
The InChIKey is JDNVBNYGXWJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4S2/c1-5-33-23(30)11-8-17-12-20(32-4)21(13-19(17)31-3)34-14-22-15(2)29-24(35-22)16-6-9-18(10-7-16)25(26,27)28/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3.
What are the key properties of ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate?
ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate has a molecular weight of 525.61 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate is sourced from PubChem (CID 59113653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).