2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

C29H26F3NO6S — CID 44626800

IUPAC2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H26F3NO6S/c1-3-14-36-21-8-4-19(5-9-21)27-28(20-6-10-22(11-7-20)39-29(30,31)32)40-25(33-27)16-37-23-12-13-24(18(2)15-23)38-17-26(34)35/h4-13,15H,3,14,16-17H2,1-2H3,(H,34,35)
InChIKeySPJGDMFEODKEDY-UHFFFAOYSA-N
MW573.59 g/mol
LogP7.52
Rot. Bonds12

About 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44626800) has the molecular formula C29H26F3NO6S and a molecular weight of 573.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44626800
Molecular FormulaC29H26F3NO6S
Molecular Weight573.59 g/mol
Exact Mass573.14
IUPAC Name2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H26F3NO6S/c1-3-14-36-21-8-4-19(5-9-21)27-28(20-6-10-22(11-7-20)39-29(30,31)32)40-25(33-27)16-37-23-12-13-24(18(2)15-23)38-17-26(34)35/h4-13,15H,3,14,16-17H2,1-2H3,(H,34,35)
InChIKeySPJGDMFEODKEDY-UHFFFAOYSA-N
XLogP7.52
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 44626800) is 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is CCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is SPJGDMFEODKEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO6S/c1-3-14-36-21-8-4-19(5-9-21)27-28(20-6-10-22(11-7-20)39-29(30,31)32)40-25(33-27)16-37-23-12-13-24(18(2)15-23)38-17-26(34)35/h4-13,15H,3,14,16-17H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 573.59 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(4-propoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44626800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).