5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate

C99H74Cl4F4N16O4S5 — CID 157102715

IUPAC5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate
SMILESC[n+]1c(-c2ccccn2)[nH]c(-c2ccc(-c3ccsc3)cc2)c1Sc1ccc(Cl)cc1.Cn1c(-c2ccc(F)cc2)nc(-c2ccc(C(C)(C)O)nc2)c1Sc1ccc(Cl)cc1.Cn1c(-c2ccccn2)nc(-c2ccc(-c3ccncc3)cc2)c1Sc1ccc(Cl)cn1.Cn1c(-c2ccccn2)nc(-c2ccc(-c3ncco3)cc2)c1Sc1ccc(Cl)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H18ClN5S.C25H18ClN3S2.C24H21ClFN3OS.C23H16ClN5OS.C2HF3O2/c1-31-24(21-4-2-3-13-28-21)30-23(25(31)32-22-10-9-20(26)16-29-22)19-7-5-17(6-8-19)18-11-14-27-15-12-18;1-29-24(22-4-2-3-14-27-22)28-23(25(29)31-21-11-9-20(26)10-12-21)18-7-5-17(6-8-18)19-13-15-30-16-19;1-24(2,30)20-13-6-16(14-27-20)21-23(31-19-11-7-17(25)8-12-19)29(3)22(28-21)15-4-9-18(26)10-5-15;1-29-21(18-4-2-3-11-25-18)28-20(23(29)31-19-10-9-17(24)14-27-19)15-5-7-16(8-6-15)22-26-12-13-30-22;3-2(4,5)1(6)7/h2-16H,1H3;2-16H,1H3;4-14,30H,1-3H3;2-14H,1H3;(H,6,7)
InChIKeyLWZQNLQPNJWLAH-UHFFFAOYSA-N
MW1929.93 g/mol
LogP25.13
Rot. Bonds20

About 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate

5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate (PubChem CID 157102715) has the molecular formula C99H74Cl4F4N16O4S5 and a molecular weight of 1929.93 g/mol. Its IUPAC name is 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate
PubChem CID157102715
Molecular FormulaC99H74Cl4F4N16O4S5
Molecular Weight1929.93 g/mol
Exact Mass1926.34
IUPAC Name5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate
SMILESC[n+]1c(-c2ccccn2)[nH]c(-c2ccc(-c3ccsc3)cc2)c1Sc1ccc(Cl)cc1.Cn1c(-c2ccc(F)cc2)nc(-c2ccc(C(C)(C)O)nc2)c1Sc1ccc(Cl)cc1.Cn1c(-c2ccccn2)nc(-c2ccc(-c3ccncc3)cc2)c1Sc1ccc(Cl)cn1.Cn1c(-c2ccccn2)nc(-c2ccc(-c3ncco3)cc2)c1Sc1ccc(Cl)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H18ClN5S.C25H18ClN3S2.C24H21ClFN3OS.C23H16ClN5OS.C2HF3O2/c1-31-24(21-4-2-3-13-28-21)30-23(25(31)32-22-10-9-20(26)16-29-22)19-7-5-17(6-8-19)18-11-14-27-15-12-18;1-29-24(22-4-2-3-14-27-22)28-23(25(29)31-21-11-9-20(26)10-12-21)18-7-5-17(6-8-18)19-13-15-30-16-19;1-24(2,30)20-13-6-16(14-27-20)21-23(31-19-11-7-17(25)8-12-19)29(3)22(28-21)15-4-9-18(26)10-5-15;1-29-21(18-4-2-3-11-25-18)28-20(23(29)31-19-10-9-17(24)14-27-19)15-5-7-16(8-6-15)22-26-12-13-30-22;3-2(4,5)1(6)7/h2-16H,1H3;2-16H,1H3;4-14,30H,1-3H3;2-14H,1H3;(H,6,7)
InChIKeyLWZQNLQPNJWLAH-UHFFFAOYSA-N
XLogP25.13
TPSA249.75 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms132
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.93
LogP ≤ 525.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate?
The IUPAC name of 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate (CID 157102715) is 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate?
The canonical SMILES for 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate is C[n+]1c(-c2ccccn2)[nH]c(-c2ccc(-c3ccsc3)cc2)c1Sc1ccc(Cl)cc1.Cn1c(-c2ccc(F)cc2)nc(-c2ccc(C(C)(C)O)nc2)c1Sc1ccc(Cl)cc1.Cn1c(-c2ccccn2)nc(-c2ccc(-c3ccncc3)cc2)c1Sc1ccc(Cl)cn1.Cn1c(-c2ccccn2)nc(-c2ccc(-c3ncco3)cc2)c1Sc1ccc(Cl)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate?
The InChIKey is LWZQNLQPNJWLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5S.C25H18ClN3S2.C24H21ClFN3OS.C23H16ClN5OS.C2HF3O2/c1-31-24(21-4-2-3-13-28-21)30-23(25(31)32-22-10-9-20(26)16-29-22)19-7-5-17(6-8-19)18-11-14-27-15-12-18;1-29-24(22-4-2-3-14-27-22)28-23(25(29)31-21-11-9-20(26)10-12-21)18-7-5-17(6-8-18)19-13-15-30-16-19;1-24(2,30)20-13-6-16(14-27-20)21-23(31-19-11-7-17(25)8-12-19)29(3)22(28-21)15-4-9-18(26)10-5-15;1-29-21(18-4-2-3-11-25-18)28-20(23(29)31-19-10-9-17(24)14-27-19)15-5-7-16(8-6-15)22-26-12-13-30-22;3-2(4,5)1(6)7/h2-16H,1H3;2-16H,1H3;4-14,30H,1-3H3;2-14H,1H3;(H,6,7).
What are the key properties of 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate?
5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate has a molecular weight of 1929.93 g/mol, XLogP of 25.13, 20 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-methyl-2-pyridin-2-yl-5-(4-pyridin-4-ylphenyl)imidazol-4-yl]sulfanylpyridine;2-[5-[5-(4-chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-2-pyridinyl]propan-2-ol;2-[4-(4-chlorophenyl)sulfanyl-3-methyl-5-(4-thiophen-3-ylphenyl)-1H-imidazol-3-ium-2-yl]pyridine;2-[4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-1-methyl-2-pyridin-2-ylimidazol-4-yl]phenyl]-1,3-oxazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 157102715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).