(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate

C25H21NO2S — CID 7901017

IUPAC(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO2S/c1-17-8-12-19(13-9-17)24-22(26-25(29-24)20-6-4-3-5-7-20)16-23(27)28-21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3
InChIKeyOLIKLJLUUZYAMI-UHFFFAOYSA-N
MW399.52 g/mol
LogP6.24
Rot. Bonds5

About (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate

(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate (PubChem CID 7901017) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
PubChem CID7901017
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
SMILESCc1ccc(OC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO2S/c1-17-8-12-19(13-9-17)24-22(26-25(29-24)20-6-4-3-5-7-20)16-23(27)28-21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3
InChIKeyOLIKLJLUUZYAMI-UHFFFAOYSA-N
XLogP6.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
CID 7951945
N',N'-dimethyl-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetohydrazide
CID 9164043
N-(4-fluorophenyl)-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
CID 7947323
4-[(4-methylphenoxy)methyl]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 82226795
2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 26213278
[2-(3-methylphenyl)-5-phenyl-1,3-thiazol-4-yl]methanamine
CID 64716446
methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
CID 148550494
2-(4-methylphenyl)-4-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 82227035
4-benzyl-2,5-diphenyl-1,3-thiazole
CID 46862429
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
[4-(6-methyl-4-oxo-3,1-benzothiazin-2-yl)phenyl] acetate
CID 118509707
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate (CID 7901017) is (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate is Cc1ccc(OC(=O)Cc2nc(-c3ccccc3)sc2-c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
The InChIKey is OLIKLJLUUZYAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-17-8-12-19(13-9-17)24-22(26-25(29-24)20-6-4-3-5-7-20)16-23(27)28-21-14-10-18(2)11-15-21/h3-15H,16H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate?
(4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate has a molecular weight of 399.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7901017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).