2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid

C25H19NO3S — CID 70689620

IUPAC2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C25H19NO3S/c27-23(19-9-5-2-6-10-19)21(18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)24-26-22(16-30-24)25(28)29/h1-14,16,21H,15H2,(H,28,29)
InChIKeyXERPIZMHGPHYJL-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.72
Rot. Bonds7

About 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70689620) has the molecular formula C25H19NO3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID70689620
Molecular FormulaC25H19NO3S
Molecular Weight413.50 g/mol
Exact Mass413.11
IUPAC Name2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C25H19NO3S/c27-23(19-9-5-2-6-10-19)21(18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)24-26-22(16-30-24)25(28)29/h1-14,16,21H,15H2,(H,28,29)
InChIKeyXERPIZMHGPHYJL-UHFFFAOYSA-N
XLogP5.72
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[3-(aminomethyl)phenyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 52983591
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
2-phenyl-N-[(2R)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9457088
2-(3-hydroxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140162
2-[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20992743
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20991355
2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 22679862
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 70689620) is 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XERPIZMHGPHYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3S/c27-23(19-9-5-2-6-10-19)21(18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)24-26-22(16-30-24)25(28)29/h1-14,16,21H,15H2,(H,28,29).
What are the key properties of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70689620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).