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

C31H25NO5S — CID 58956215

IUPAC2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C31H25NO5S/c1-21-18-26(16-17-27(21)36-20-29(33)34)35-19-28-32-30(22-8-4-2-5-9-22)31(38-28)23-12-14-25(15-13-23)37-24-10-6-3-7-11-24/h2-18H,19-20H2,1H3,(H,33,34)
InChIKeyXUJILCSLRATGLQ-UHFFFAOYSA-N
MW523.61 g/mol
LogP7.62
Rot. Bonds10

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

2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 58956215) has the molecular formula C31H25NO5S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID58956215
Molecular FormulaC31H25NO5S
Molecular Weight523.61 g/mol
Exact Mass523.15
IUPAC Name2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C31H25NO5S/c1-21-18-26(16-17-27(21)36-20-29(33)34)35-19-28-32-30(22-8-4-2-5-9-22)31(38-28)23-12-14-25(15-13-23)37-24-10-6-3-7-11-24/h2-18H,19-20H2,1H3,(H,33,34)
InChIKeyXUJILCSLRATGLQ-UHFFFAOYSA-N
XLogP7.62
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid (CID 58956215) is 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3ccccc3)c(-c3ccc(Oc4ccccc4)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is XUJILCSLRATGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5S/c1-21-18-26(16-17-27(21)36-20-29(33)34)35-19-28-32-30(22-8-4-2-5-9-22)31(38-28)23-12-14-25(15-13-23)37-24-10-6-3-7-11-24/h2-18H,19-20H2,1H3,(H,33,34).
What are the key properties of 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 523.61 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-(4-phenoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 58956215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).