2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid

C89H62Cl4F12N10O11S5 — CID 161339222

IUPAC2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESCOc1ccc(Cl)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1F.Cc1ccc(Cl)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1F.Cc1cccc(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1.O=C(O)c1cnc(SCc2c(F)ccc(F)c2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(Cl)ccc2C(F)(F)F)n1-c1ccc(F)cc1
InChIInChI=1S/C18H11ClF4N2O2S.C18H13ClF2N2O3S.C18H13ClF2N2O2S.C18H15FN2O2S.C17H10ClF3N2O2S/c19-11-1-6-14(18(21,22)23)10(7-11)9-28-17-24-8-15(16(26)27)25(17)13-4-2-12(20)3-5-13;1-26-15-7-6-13(19)12(16(15)21)9-27-18-22-8-14(17(24)25)23(18)11-4-2-10(20)3-5-11;1-10-2-7-14(19)13(16(10)21)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12;1-12-3-2-4-13(9-12)11-24-18-20-10-16(17(22)23)21(18)15-7-5-14(19)6-8-15;18-15-11(12(20)5-6-13(15)21)8-26-17-22-7-14(16(24)25)23(17)10-3-1-9(19)2-4-10/h1-8H,9H2,(H,26,27);2-8H,9H2,1H3,(H,24,25);2-8H,9H2,1H3,(H,24,25);2-10H,11H2,1H3,(H,22,23);1-7H,8H2,(H,24,25)
InChIKeyVMLDSBAOMGBFIA-UHFFFAOYSA-N
MW1977.66 g/mol
LogP24.82
Rot. Bonds26

About 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid

2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 161339222) has the molecular formula C89H62Cl4F12N10O11S5 and a molecular weight of 1977.66 g/mol. Its IUPAC name is 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
PubChem CID161339222
Molecular FormulaC89H62Cl4F12N10O11S5
Molecular Weight1977.66 g/mol
Exact Mass1974.18
IUPAC Name2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESCOc1ccc(Cl)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1F.Cc1ccc(Cl)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1F.Cc1cccc(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1.O=C(O)c1cnc(SCc2c(F)ccc(F)c2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(Cl)ccc2C(F)(F)F)n1-c1ccc(F)cc1
InChIInChI=1S/C18H11ClF4N2O2S.C18H13ClF2N2O3S.C18H13ClF2N2O2S.C18H15FN2O2S.C17H10ClF3N2O2S/c19-11-1-6-14(18(21,22)23)10(7-11)9-28-17-24-8-15(16(26)27)25(17)13-4-2-12(20)3-5-13;1-26-15-7-6-13(19)12(16(15)21)9-27-18-22-8-14(17(24)25)23(18)11-4-2-10(20)3-5-11;1-10-2-7-14(19)13(16(10)21)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12;1-12-3-2-4-13(9-12)11-24-18-20-10-16(17(22)23)21(18)15-7-5-14(19)6-8-15;18-15-11(12(20)5-6-13(15)21)8-26-17-22-7-14(16(24)25)23(17)10-3-1-9(19)2-4-10/h1-8H,9H2,(H,26,27);2-8H,9H2,1H3,(H,24,25);2-8H,9H2,1H3,(H,24,25);2-10H,11H2,1H3,(H,22,23);1-7H,8H2,(H,24,25)
InChIKeyVMLDSBAOMGBFIA-UHFFFAOYSA-N
XLogP24.82
TPSA284.83 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001977.66
LogP ≤ 524.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-(4-ethylphenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-phenylimidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid;2-[(2,6-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 157814853
2-[[4-Chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[[5-methyl-2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
CID 160772930
2-[(2-Chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(2,3,5-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 157107261

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid (CID 161339222) is 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid is COc1ccc(Cl)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1F.Cc1ccc(Cl)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1F.Cc1cccc(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1.O=C(O)c1cnc(SCc2c(F)ccc(F)c2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(Cl)ccc2C(F)(F)F)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The InChIKey is VMLDSBAOMGBFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N2O2S.C18H13ClF2N2O3S.C18H13ClF2N2O2S.C18H15FN2O2S.C17H10ClF3N2O2S/c19-11-1-6-14(18(21,22)23)10(7-11)9-28-17-24-8-15(16(26)27)25(17)13-4-2-12(20)3-5-13;1-26-15-7-6-13(19)12(16(15)21)9-27-18-22-8-14(17(24)25)23(18)11-4-2-10(20)3-5-11;1-10-2-7-14(19)13(16(10)21)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12;1-12-3-2-4-13(9-12)11-24-18-20-10-16(17(22)23)21(18)15-7-5-14(19)6-8-15;18-15-11(12(20)5-6-13(15)21)8-26-17-22-7-14(16(24)25)23(17)10-3-1-9(19)2-4-10/h1-8H,9H2,(H,26,27);2-8H,9H2,1H3,(H,24,25);2-8H,9H2,1H3,(H,24,25);2-10H,11H2,1H3,(H,22,23);1-7H,8H2,(H,24,25).
What are the key properties of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid?
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 1977.66 g/mol, XLogP of 24.82, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methoxyphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(6-chloro-2-fluoro-3-methylphenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[[5-chloro-2-(trifluoromethyl)phenyl]methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 161339222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).