ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C20H13F5N2O3S — CID 16575050

IUPACethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)nc1-c1ccccc1
InChIInChI=1S/C20H13F5N2O3S/c1-2-30-19(29)18-17(9-6-4-3-5-7-9)27-20(31-18)26-11(28)8-10-12(21)14(23)16(25)15(24)13(10)22/h3-7H,2,8H2,1H3,(H,26,27,28)
InChIKeySOZHNAWHLKVCDT-UHFFFAOYSA-N
MW456.39 g/mol
LogP4.86
Rot. Bonds6

About ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 16575050) has the molecular formula C20H13F5N2O3S and a molecular weight of 456.39 g/mol. Its IUPAC name is ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID16575050
Molecular FormulaC20H13F5N2O3S
Molecular Weight456.39 g/mol
Exact Mass456.06
IUPAC Nameethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)nc1-c1ccccc1
InChIInChI=1S/C20H13F5N2O3S/c1-2-30-19(29)18-17(9-6-4-3-5-7-9)27-20(31-18)26-11(28)8-10-12(21)14(23)16(25)15(24)13(10)22/h3-7H,2,8H2,1H3,(H,26,27,28)
InChIKeySOZHNAWHLKVCDT-UHFFFAOYSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566775
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7546098
ethyl 2-[[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566791
ethyl 4-phenyl-2-[[2-(4-propan-2-ylsulfanylphenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 16838736
ethyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16848085
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18288204
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 16575050) is ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is SOZHNAWHLKVCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N2O3S/c1-2-30-19(29)18-17(9-6-4-3-5-7-9)27-20(31-18)26-11(28)8-10-12(21)14(23)16(25)15(24)13(10)22/h3-7H,2,8H2,1H3,(H,26,27,28).
What are the key properties of ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 456.39 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16575050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).