2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid

C27H25NO4S2 — CID 11755375

IUPAC2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
SMILESCSc1ccc(-c2nc(CCc3cccc(OCC(=O)O)c3)oc2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H25NO4S2/c1-33-22-11-7-19(8-12-22)26-27(20-9-13-23(34-2)14-10-20)32-24(28-26)15-6-18-4-3-5-21(16-18)31-17-25(29)30/h3-5,7-14,16H,6,15,17H2,1-2H3,(H,29,30)
InChIKeyQAXLMCBIKSVCSC-UHFFFAOYSA-N
MW491.63 g/mol
LogP6.70
Rot. Bonds10

About 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid

2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid (PubChem CID 11755375) has the molecular formula C27H25NO4S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
PubChem CID11755375
Molecular FormulaC27H25NO4S2
Molecular Weight491.63 g/mol
Exact Mass491.12
IUPAC Name2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid
SMILESCSc1ccc(-c2nc(CCc3cccc(OCC(=O)O)c3)oc2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H25NO4S2/c1-33-22-11-7-19(8-12-22)26-27(20-9-13-23(34-2)14-10-20)32-24(28-26)15-6-18-4-3-5-21(16-18)31-17-25(29)30/h3-5,7-14,16H,6,15,17H2,1-2H3,(H,29,30)
InChIKeyQAXLMCBIKSVCSC-UHFFFAOYSA-N
XLogP6.70
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid (CID 11755375) is 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid is CSc1ccc(-c2nc(CCc3cccc(OCC(=O)O)c3)oc2-c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
The InChIKey is QAXLMCBIKSVCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S2/c1-33-22-11-7-19(8-12-22)26-27(20-9-13-23(34-2)14-10-20)32-24(28-26)15-6-18-4-3-5-21(16-18)31-17-25(29)30/h3-5,7-14,16H,6,15,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid?
2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid has a molecular weight of 491.63 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4,5-bis(4-methylsulfanylphenyl)-1,3-oxazol-2-yl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 11755375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).