2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid

C29H23F6NO4S2 — CID 21109217

IUPAC2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(OC(F)(F)F)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C29H23F6NO4S2/c1-16-13-22(11-12-24(16)39-17(2)27(37)38)41-15-25-23(14-18-3-9-21(10-4-18)40-29(33,34)35)36-26(42-25)19-5-7-20(8-6-19)28(30,31)32/h3-13,17H,14-15H2,1-2H3,(H,37,38)
InChIKeyQXIMCOXCEWQVSK-UHFFFAOYSA-N
MW627.63 g/mol
LogP8.77
Rot. Bonds10

About 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid

2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 21109217) has the molecular formula C29H23F6NO4S2 and a molecular weight of 627.63 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID21109217
Molecular FormulaC29H23F6NO4S2
Molecular Weight627.63 g/mol
Exact Mass627.10
IUPAC Name2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(OC(F)(F)F)cc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C29H23F6NO4S2/c1-16-13-22(11-12-24(16)39-17(2)27(37)38)41-15-25-23(14-18-3-9-21(10-4-18)40-29(33,34)35)36-26(42-25)19-5-7-20(8-6-19)28(30,31)32/h3-13,17H,14-15H2,1-2H3,(H,37,38)
InChIKeyQXIMCOXCEWQVSK-UHFFFAOYSA-N
XLogP8.77
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.63
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid (CID 21109217) is 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2Cc2ccc(OC(F)(F)F)cc2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is QXIMCOXCEWQVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6NO4S2/c1-16-13-22(11-12-24(16)39-17(2)27(37)38)41-15-25-23(14-18-3-9-21(10-4-18)40-29(33,34)35)36-26(42-25)19-5-7-20(8-6-19)28(30,31)32/h3-13,17H,14-15H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid?
2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 627.63 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 21109217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).