2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid

C27H25NO4S — CID 69469745

IUPAC2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid
SMILESCc1ccc(-c2ccc(-c3nc([C@H](C)Sc4ccc(OCC(=O)O)c(C)c4)co3)cc2)cc1
InChIInChI=1S/C27H25NO4S/c1-17-4-6-20(7-5-17)21-8-10-22(11-9-21)27-28-24(15-32-27)19(3)33-23-12-13-25(18(2)14-23)31-16-26(29)30/h4-15,19H,16H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyFRZYLXUCNRBOAT-IBGZPJMESA-N
MW459.57 g/mol
LogP6.94
Rot. Bonds8

About 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid (PubChem CID 69469745) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid
PubChem CID69469745
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid
SMILESCc1ccc(-c2ccc(-c3nc([C@H](C)Sc4ccc(OCC(=O)O)c(C)c4)co3)cc2)cc1
InChIInChI=1S/C27H25NO4S/c1-17-4-6-20(7-5-17)21-8-10-22(11-9-21)27-28-24(15-32-27)19(3)33-23-12-13-25(18(2)14-23)31-16-26(29)30/h4-15,19H,16H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyFRZYLXUCNRBOAT-IBGZPJMESA-N
XLogP6.94
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid (CID 69469745) is 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid is Cc1ccc(-c2ccc(-c3nc([C@H](C)Sc4ccc(OCC(=O)O)c(C)c4)co3)cc2)cc1.
What is the InChIKey of 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid?
The InChIKey is FRZYLXUCNRBOAT-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25NO4S/c1-17-4-6-20(7-5-17)21-8-10-22(11-9-21)27-28-24(15-32-27)19(3)33-23-12-13-25(18(2)14-23)31-16-26(29)30/h4-15,19H,16H2,1-3H3,(H,29,30)/t19-/m0/s1.
What are the key properties of 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid has a molecular weight of 459.57 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 69469745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).