[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate

C21H17F3N2O4S — CID 16530344

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccc(C)c2O)cs1
InChIInChI=1S/C21H17F3N2O4S/c1-12-5-3-8-17(18(12)28)19(29)30-10-15-11-31-20(25-15)26(13(2)27)16-7-4-6-14(9-16)21(22,23)24/h3-9,11,28H,10H2,1-2H3
InChIKeyGVEJPUHMGLOSSQ-UHFFFAOYSA-N
MW450.44 g/mol
LogP5.22
Rot. Bonds5

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate (PubChem CID 16530344) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate
PubChem CID16530344
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccc(C)c2O)cs1
InChIInChI=1S/C21H17F3N2O4S/c1-12-5-3-8-17(18(12)28)19(29)30-10-15-11-31-20(25-15)26(13(2)27)16-7-4-6-14(9-16)21(22,23)24/h3-9,11,28H,10H2,1-2H3
InChIKeyGVEJPUHMGLOSSQ-UHFFFAOYSA-N
XLogP5.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 16523289
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 16524116
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522192
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
CID 16540710
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 35193103
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate (CID 16530344) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccc(C)c2O)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate?
The InChIKey is GVEJPUHMGLOSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-12-5-3-8-17(18(12)28)19(29)30-10-15-11-31-20(25-15)26(13(2)27)16-7-4-6-14(9-16)21(22,23)24/h3-9,11,28H,10H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate has a molecular weight of 450.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 16530344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).