4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid

C21H21NO2S — CID 69003827

IUPAC4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid
SMILESCC(c1ccccc1)C(CC(C(=O)O)c1nccs1)c1ccccc1
InChIInChI=1S/C21H21NO2S/c1-15(16-8-4-2-5-9-16)18(17-10-6-3-7-11-17)14-19(21(23)24)20-22-12-13-25-20/h2-13,15,18-19H,14H2,1H3,(H,23,24)
InChIKeyJRPNPQGOXKAQPJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.29
Rot. Bonds7

About 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid

4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid (PubChem CID 69003827) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid.

Molecular Properties

Compound Name4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid
PubChem CID69003827
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid
SMILESCC(c1ccccc1)C(CC(C(=O)O)c1nccs1)c1ccccc1
InChIInChI=1S/C21H21NO2S/c1-15(16-8-4-2-5-9-16)18(17-10-6-3-7-11-17)14-19(21(23)24)20-22-12-13-25-20/h2-13,15,18-19H,14H2,1H3,(H,23,24)
InChIKeyJRPNPQGOXKAQPJ-UHFFFAOYSA-N
XLogP5.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
The IUPAC name of 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid (CID 69003827) is 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid.
What is the SMILES notation for 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
The canonical SMILES for 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid is CC(c1ccccc1)C(CC(C(=O)O)c1nccs1)c1ccccc1.
What is the InChIKey of 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
The InChIKey is JRPNPQGOXKAQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-15(16-8-4-2-5-9-16)18(17-10-6-3-7-11-17)14-19(21(23)24)20-22-12-13-25-20/h2-13,15,18-19H,14H2,1H3,(H,23,24).
What are the key properties of 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid?
4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid has a molecular weight of 351.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-(1,3-thiazol-2-yl)hexanoic acid is sourced from PubChem (CID 69003827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).