methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C20H16F3NO2S — CID 139262489

IUPACmethyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H16F3NO2S/c1-11-4-5-14(10-12(11)2)17-16(19(25)26-3)24-18(27-17)13-6-8-15(9-7-13)20(21,22)23/h4-10H,1-3H3
InChIKeyYYTOWSDBVCLCIL-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.90
Rot. Bonds3

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

methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 139262489) has the molecular formula C20H16F3NO2S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID139262489
Molecular FormulaC20H16F3NO2S
Molecular Weight391.41 g/mol
Exact Mass391.09
IUPAC Namemethyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H16F3NO2S/c1-11-4-5-14(10-12(11)2)17-16(19(25)26-3)24-18(27-17)13-6-8-15(9-7-13)20(21,22)23/h4-10H,1-3H3
InChIKeyYYTOWSDBVCLCIL-UHFFFAOYSA-N
XLogP5.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226310
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
Diphenyl-1,3-thiazole-4-carboxylic acid
CID 11357987
Methyl 5-ethyl-2-phenyl-1,3-thiazole-4-carboxylate
CID 2741273
Ethyl 5-(3-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
CID 155511871
Ethyl 5-(4-cyanophenyl)-2-cyclohexyl-1,3-thiazole-4-carboxylate
CID 155554996
methyl 4-[2-[4-[5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-yl]phenyl]ethynyl]-3-methylbenzoate
CID 155555630
Ethyl 5-ethenyl-2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 168292332
Ethyl 2-phenyl-5-trifluoromethyl-1,3-thiazole-4-carboxylate
CID 44814692
[5-[(4-Fluorophenyl)methyl]-2-phenyl-1,3-thiazol-4-yl]methyl benzoate
CID 44255183
Methyl 5-(3,4-dichlorophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 176435903

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 139262489) is methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc(C)c(C)c1.
What is the InChIKey of methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YYTOWSDBVCLCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2S/c1-11-4-5-14(10-12(11)2)17-16(19(25)26-3)24-18(27-17)13-6-8-15(9-7-13)20(21,22)23/h4-10H,1-3H3.
What are the key properties of methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?
methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4-dimethylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139262489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).