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

C18H13F3N2O3S2 — CID 16524116

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccs2)cs1
InChIInChI=1S/C18H13F3N2O3S2/c1-11(24)23(14-5-2-4-12(8-14)18(19,20)21)17-22-13(10-28-17)9-26-16(25)15-6-3-7-27-15/h2-8,10H,9H2,1H3
InChIKeyDNCBRPAUFQMNNZ-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.26
Rot. Bonds5

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate (PubChem CID 16524116) has the molecular formula C18H13F3N2O3S2 and a molecular weight of 426.44 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
PubChem CID16524116
Molecular FormulaC18H13F3N2O3S2
Molecular Weight426.44 g/mol
Exact Mass426.03
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccs2)cs1
InChIInChI=1S/C18H13F3N2O3S2/c1-11(24)23(14-5-2-4-12(8-14)18(19,20)21)17-22-13(10-28-17)9-26-16(25)15-6-3-7-27-15/h2-8,10H,9H2,1H3
InChIKeyDNCBRPAUFQMNNZ-UHFFFAOYSA-N
XLogP5.26
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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 2-chlorobenzoate
CID 16539820
[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-hydroxy-3-methylbenzoate
CID 16530344
[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
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31210487
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2530077
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8539556

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate (CID 16524116) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2cccs2)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate?
The InChIKey is DNCBRPAUFQMNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S2/c1-11(24)23(14-5-2-4-12(8-14)18(19,20)21)17-22-13(10-28-17)9-26-16(25)15-6-3-7-27-15/h2-8,10H,9H2,1H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate has a molecular weight of 426.44 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 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 thiophene-2-carboxylate is sourced from PubChem (CID 16524116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).