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

C26H19ClF3NO4S — CID 44627847

IUPAC2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H19ClF3NO4S/c1-34-19-9-5-16(6-10-19)24-25(17-3-7-18(8-4-17)26(28,29)30)36-22(31-24)14-35-21-11-2-15(12-20(21)27)13-23(32)33/h2-12H,13-14H2,1H3,(H,32,33)
InChIKeyOKZROQNHAPLGIO-UHFFFAOYSA-N
MW533.96 g/mol
LogP7.36
Rot. Bonds8

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

2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid (PubChem CID 44627847) has the molecular formula C26H19ClF3NO4S and a molecular weight of 533.96 g/mol. Its IUPAC name is 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid
PubChem CID44627847
Molecular FormulaC26H19ClF3NO4S
Molecular Weight533.96 g/mol
Exact Mass533.07
IUPAC Name2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid
SMILESCOc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H19ClF3NO4S/c1-34-19-9-5-16(6-10-19)24-25(17-3-7-18(8-4-17)26(28,29)30)36-22(31-24)14-35-21-11-2-15(12-20(21)27)13-23(32)33/h2-12H,13-14H2,1H3,(H,32,33)
InChIKeyOKZROQNHAPLGIO-UHFFFAOYSA-N
XLogP7.36
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid (CID 44627847) is 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid is COc1ccc(-c2nc(COc3ccc(CC(=O)O)cc3Cl)sc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid?
The InChIKey is OKZROQNHAPLGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO4S/c1-34-19-9-5-16(6-10-19)24-25(17-3-7-18(8-4-17)26(28,29)30)36-22(31-24)14-35-21-11-2-15(12-20(21)27)13-23(32)33/h2-12H,13-14H2,1H3,(H,32,33).
What are the key properties of 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid?
2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid has a molecular weight of 533.96 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 44627847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).