2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid

C25H21NO3S — CID 15006905

IUPAC2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1
InChIInChI=1S/C25H21NO3S/c27-23(28)17-29-21-13-7-8-18(16-21)14-15-22-26-24(19-9-3-1-4-10-19)25(30-22)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,27,28)
InChIKeyIULRSOQGCBWJFQ-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.73
Rot. Bonds8

About 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid

2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid (PubChem CID 15006905) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid
PubChem CID15006905
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1
InChIInChI=1S/C25H21NO3S/c27-23(28)17-29-21-13-7-8-18(16-21)14-15-22-26-24(19-9-3-1-4-10-19)25(30-22)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,27,28)
InChIKeyIULRSOQGCBWJFQ-UHFFFAOYSA-N
XLogP5.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid (CID 15006905) is 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1.
What is the InChIKey of 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid?
The InChIKey is IULRSOQGCBWJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c27-23(28)17-29-21-13-7-8-18(16-21)14-15-22-26-24(19-9-3-1-4-10-19)25(30-22)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,27,28).
What are the key properties of 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid has a molecular weight of 415.51 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-diphenyl-1,3-thiazol-2-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 15006905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).