2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid

C29H26F3NO3S2 — CID 11997929

IUPAC2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(CCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C29H26F3NO3S2/c1-18-16-23(13-14-24(18)36-17-26(34)35)37-25(15-8-20-6-4-3-5-7-20)27-19(2)33-28(38-27)21-9-11-22(12-10-21)29(30,31)32/h3-7,9-14,16,25H,8,15,17H2,1-2H3,(H,34,35)
InChIKeyOBEYGAWFKPBUQG-UHFFFAOYSA-N
MW557.66 g/mol
LogP8.38
Rot. Bonds10

About 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid (PubChem CID 11997929) has the molecular formula C29H26F3NO3S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid
PubChem CID11997929
Molecular FormulaC29H26F3NO3S2
Molecular Weight557.66 g/mol
Exact Mass557.13
IUPAC Name2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(CCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C29H26F3NO3S2/c1-18-16-23(13-14-24(18)36-17-26(34)35)37-25(15-8-20-6-4-3-5-7-20)27-19(2)33-28(38-27)21-9-11-22(12-10-21)29(30,31)32/h3-7,9-14,16,25H,8,15,17H2,1-2H3,(H,34,35)
InChIKeyOBEYGAWFKPBUQG-UHFFFAOYSA-N
XLogP8.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid (CID 11997929) is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(CCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid?
The InChIKey is OBEYGAWFKPBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3S2/c1-18-16-23(13-14-24(18)36-17-26(34)35)37-25(15-8-20-6-4-3-5-7-20)27-19(2)33-28(38-27)21-9-11-22(12-10-21)29(30,31)32/h3-7,9-14,16,25H,8,15,17H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid has a molecular weight of 557.66 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-3-phenylpropyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11997929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).