2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C27H19F6NO4S — CID 44627525

IUPAC2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C27H19F6NO4S/c1-15-12-20(10-11-21(15)38-14-23(35)36)37-13-22-34-24(16-2-6-18(7-3-16)26(28,29)30)25(39-22)17-4-8-19(9-5-17)27(31,32)33/h2-12H,13-14H2,1H3,(H,35,36)
InChIKeyKVTUZYTXXKDESB-UHFFFAOYSA-N
MW567.51 g/mol
LogP7.87
Rot. Bonds8

About 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44627525) has the molecular formula C27H19F6NO4S and a molecular weight of 567.51 g/mol. Its IUPAC name is 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44627525
Molecular FormulaC27H19F6NO4S
Molecular Weight567.51 g/mol
Exact Mass567.09
IUPAC Name2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C27H19F6NO4S/c1-15-12-20(10-11-21(15)38-14-23(35)36)37-13-22-34-24(16-2-6-18(7-3-16)26(28,29)30)25(39-22)17-4-8-19(9-5-17)27(31,32)33/h2-12H,13-14H2,1H3,(H,35,36)
InChIKeyKVTUZYTXXKDESB-UHFFFAOYSA-N
XLogP7.87
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44627525) is 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is KVTUZYTXXKDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO4S/c1-15-12-20(10-11-21(15)38-14-23(35)36)37-13-22-34-24(16-2-6-18(7-3-16)26(28,29)30)25(39-22)17-4-8-19(9-5-17)27(31,32)33/h2-12H,13-14H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 567.51 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,5-bis[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).