1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate

C35H19F7N4O3S4 — CID 159383189

IUPAC1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1csc(-c2sc(C)nc2-c2ccc(F)cc2)n1.Cc1nc(-c2ccc(F)cc2)c(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cs2)s1
InChIInChI=1S/C20H8F6N2O2S2.C15H11FN2OS2/c1-7-27-16(8-2-4-9(21)5-3-8)18(32-7)19-28-10(6-31-19)20(29)30-17-14(25)12(23)11(22)13(24)15(17)26;1-8(19)12-7-20-15(18-12)14-13(17-9(2)21-14)10-3-5-11(16)6-4-10/h2-6H,1H3;3-7H,1-2H3
InChIKeyLLEAVIZKAJXLBA-UHFFFAOYSA-N
MW804.82 g/mol
LogP10.88
Rot. Bonds7

About 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate

1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate (PubChem CID 159383189) has the molecular formula C35H19F7N4O3S4 and a molecular weight of 804.82 g/mol. Its IUPAC name is 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate
PubChem CID159383189
Molecular FormulaC35H19F7N4O3S4
Molecular Weight804.82 g/mol
Exact Mass804.02
IUPAC Name1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1csc(-c2sc(C)nc2-c2ccc(F)cc2)n1.Cc1nc(-c2ccc(F)cc2)c(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cs2)s1
InChIInChI=1S/C20H8F6N2O2S2.C15H11FN2OS2/c1-7-27-16(8-2-4-9(21)5-3-8)18(32-7)19-28-10(6-31-19)20(29)30-17-14(25)12(23)11(22)13(24)15(17)26;1-8(19)12-7-20-15(18-12)14-13(17-9(2)21-14)10-3-5-11(16)6-4-10/h2-6H,1H3;3-7H,1-2H3
InChIKeyLLEAVIZKAJXLBA-UHFFFAOYSA-N
XLogP10.88
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.82
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603
(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 143320558
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
1-[2-(4-fluoro-3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543606
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
ethyl 2-[4-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
CID 58752269
1-[2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]ethanone
CID 79712444
ethyl 2-[2-(bromomethyl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1,3-thiazole-4-carboxylate
CID 58752198
(3-methoxycyclohexyl) 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 78814618
methyl 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate
CID 58119370
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824550
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 78814304

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate (CID 159383189) is 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate is CC(=O)c1csc(-c2sc(C)nc2-c2ccc(F)cc2)n1.Cc1nc(-c2ccc(F)cc2)c(-c2nc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cs2)s1.
What is the InChIKey of 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is LLEAVIZKAJXLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6N2O2S2.C15H11FN2OS2/c1-7-27-16(8-2-4-9(21)5-3-8)18(32-7)19-28-10(6-31-19)20(29)30-17-14(25)12(23)11(22)13(24)15(17)26;1-8(19)12-7-20-15(18-12)14-13(17-9(2)21-14)10-3-5-11(16)6-4-10/h2-6H,1H3;3-7H,1-2H3.
What are the key properties of 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate?
1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 804.82 g/mol, XLogP of 10.88, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 159383189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).