methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

C21H17F3N2O3S — CID 34143667

IUPACmethyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H17F3N2O3S/c1-12-3-4-14(20(28)29-2)9-17(12)26-18(27)10-16-11-30-19(25-16)13-5-7-15(8-6-13)21(22,23)24/h3-9,11H,10H2,1-2H3,(H,26,27)
InChIKeyAVUQPYLXMHLQHI-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.11
Rot. Bonds5

About methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 34143667) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID34143667
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Namemethyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C21H17F3N2O3S/c1-12-3-4-14(20(28)29-2)9-17(12)26-18(27)10-16-11-30-19(25-16)13-5-7-15(8-6-13)21(22,23)24/h3-9,11H,10H2,1-2H3,(H,26,27)
InChIKeyAVUQPYLXMHLQHI-UHFFFAOYSA-N
XLogP5.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 31759330
N-(2-fluoro-5-methylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 31761357
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605
N-(4-methyl-1,3-thiazol-2-yl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18288555
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
methyl 3-methyl-4-[[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 36934193
N-(2,5-dichlorophenyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 31701113
N-(2-iodophenyl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 31701324
N-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152160
N-propan-2-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152022
methyl 2,4-difluoro-5-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 24659350
N-(2,5-dimethylphenyl)-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 46585808

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 34143667) is methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is AVUQPYLXMHLQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-12-3-4-14(20(28)29-2)9-17(12)26-18(27)10-16-11-30-19(25-16)13-5-7-15(8-6-13)21(22,23)24/h3-9,11H,10H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 434.44 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 34143667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).