ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate

C19H16F3NO2S — CID 56929711

IUPACethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=NC(F)(F)C(F)(c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C19H16F3NO2S/c1-3-25-17(24)14-8-6-13(7-9-14)16-23-19(21,22)18(20,26-16)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3
InChIKeySWQKLSKGQVBVOI-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.08
Rot. Bonds4

About ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate

ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate (PubChem CID 56929711) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
PubChem CID56929711
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Nameethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=NC(F)(F)C(F)(c3ccc(C)cc3)S2)cc1
InChIInChI=1S/C19H16F3NO2S/c1-3-25-17(24)14-8-6-13(7-9-14)16-23-19(21,22)18(20,26-16)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3
InChIKeySWQKLSKGQVBVOI-UHFFFAOYSA-N
XLogP5.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
Ethyl 2-fluoro-4-(5-methyl-4-oxo-1,3-thiazol-2-yl)benzoate
CID 134999505
2-(3H-isoindol-1-ylsulfanyl)ethyl 2-fluorobenzoate
CID 58726867
4-[4,4,5-Trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoic acid
CID 89674617
Ethyl 1,1-dimethyl-3-[2-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 118525842
ethyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,3-thiazol-2-yl]-2-methylbenzoate
CID 140076332
Ethyl 2-(benzoylamino)-5-[4-(methoxycarbonyl)benzylidene]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135402585
methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate
CID 138985161
[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate
CID 134100341
2-(3H-isoindol-1-ylsulfanyl)ethyl 3-methylbenzoate
CID 58727071
2-(3H-isoindol-1-ylsulfanyl)ethyl 4-tert-butylbenzoate
CID 58727262
Ethyl 4-[2-[4-(1,1,4,5-tetramethyl-1,3-thiazol-2-yl)-5,6-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 141592627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate?
The IUPAC name of ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate (CID 56929711) is ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate is CCOC(=O)c1ccc(C2=NC(F)(F)C(F)(c3ccc(C)cc3)S2)cc1.
What is the InChIKey of ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate?
The InChIKey is SWQKLSKGQVBVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c1-3-25-17(24)14-8-6-13(7-9-14)16-23-19(21,22)18(20,26-16)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate?
ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate has a molecular weight of 379.40 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 56929711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).