[2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C20H17NO3S — CID 15943677

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C20H17NO3S/c1-13-8-10-15(11-9-13)17(22)12-24-20(23)18-14(2)21-19(25-18)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyQKJRWTMDZBEJGY-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.47
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 15943677) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID15943677
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C20H17NO3S/c1-13-8-10-15(11-9-13)17(22)12-24-20(23)18-14(2)21-19(25-18)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyQKJRWTMDZBEJGY-UHFFFAOYSA-N
XLogP4.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 2743970
Ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 7131013
Methyl 2-[[2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 2095034
4-Methyl-5-{[(3-methylbenzoyl)oxy]ethanimidoyl}-2-phenyl-1,3-thiazole
CID 9581910
4-(4-Hydroxy-5-methyl-thiazol-2-yl)-benzoic acid phenethyl ester
CID 15691768
methyl 4-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-5-methyl-4H-1,2-oxazol-3-yl]benzoate
CID 16746039
methyl 4-[5-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2-oxazol-3-yl]benzoate
CID 16746113
4-(5-Methyl-4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 60729785
Ethyl 4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzoate
CID 71568951
Ethyl 4-[5-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzoate
CID 71568952
4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester
CID 2737210
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954621

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 15943677) is [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1ccc(C(=O)COC(=O)c2sc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is QKJRWTMDZBEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-8-10-15(11-9-13)17(22)12-24-20(23)18-14(2)21-19(25-18)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 15943677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).