2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C31H27NO5S — CID 58955988

IUPAC2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H27NO5S/c1-3-35-25-12-10-22(11-13-25)30-31(24-9-8-21-6-4-5-7-23(21)17-24)38-28(32-30)18-36-26-14-15-27(20(2)16-26)37-19-29(33)34/h4-17H,3,18-19H2,1-2H3,(H,33,34)
InChIKeyWKWMXMVBJZVHFC-UHFFFAOYSA-N
MW525.63 g/mol
LogP7.38
Rot. Bonds10

About 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 58955988) has the molecular formula C31H27NO5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID58955988
Molecular FormulaC31H27NO5S
Molecular Weight525.63 g/mol
Exact Mass525.16
IUPAC Name2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C31H27NO5S/c1-3-35-25-12-10-22(11-13-25)30-31(24-9-8-21-6-4-5-7-23(21)17-24)38-28(32-30)18-36-26-14-15-27(20(2)16-26)37-19-29(33)34/h4-17H,3,18-19H2,1-2H3,(H,33,34)
InChIKeyWKWMXMVBJZVHFC-UHFFFAOYSA-N
XLogP7.38
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956215
2-[4-[[4-(4-methoxyphenyl)-5-naphthalen-1-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 44627944
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956141
2-[4-[[4-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956095
2-[4-[[5-(4-ethylsulfonylphenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956085
2-[4-[[4-(3-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956102
2-[4-[[4-(3-chloro-4-methoxyphenyl)-5-(4-phenylphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58955975
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956128
2-[2-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 44626696
2-[4-[[5-(4-bromophenyl)-4-(3-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
CID 58956125
2-[2-methyl-4-[[5-pyridin-3-yl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58955971
2-[2-methyl-4-[[4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 11585006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 58955988) is 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is CCOc1ccc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)sc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is WKWMXMVBJZVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO5S/c1-3-35-25-12-10-22(11-13-25)30-31(24-9-8-21-6-4-5-7-23(21)17-24)38-28(32-30)18-36-26-14-15-27(20(2)16-26)37-19-29(33)34/h4-17H,3,18-19H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 525.63 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethoxyphenyl)-5-naphthalen-2-yl-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58955988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).