2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid

C82H68Cl4F6N10O11S5 — CID 159905395

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESCC(C)(C)C(=O)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.CC(C)(C)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2ccccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C17H11Cl2FN2O2S.C17H11ClF2N2O2S.C17H12ClFN2O2S.C16H17FN2O3S.C15H17FN2O2S/c18-10-4-6-11(7-5-10)22-15(16(23)24)8-21-17(22)25-9-12-13(19)2-1-3-14(12)20;18-13-2-1-3-14(20)12(13)9-25-17-21-8-15(16(23)24)22(17)11-6-4-10(19)5-7-11;18-14-4-2-1-3-11(14)10-24-17-20-9-15(16(22)23)21(17)13-7-5-12(19)6-8-13;1-16(2,3)13(20)9-23-15-18-8-12(14(21)22)19(15)11-6-4-10(17)5-7-11;1-15(2,3)9-21-14-17-8-12(13(19)20)18(14)11-6-4-10(16)5-7-11/h2*1-8H,9H2,(H,23,24);1-9H,10H2,(H,22,23);4-8H,9H2,1-3H3,(H,21,22);4-8H,9H2,1-3H3,(H,19,20)
InChIKeyNWMWLVOHWOUSDH-UHFFFAOYSA-N
MW1785.64 g/mol
LogP22.02
Rot. Bonds24

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid (PubChem CID 159905395) has the molecular formula C82H68Cl4F6N10O11S5 and a molecular weight of 1785.64 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid
PubChem CID159905395
Molecular FormulaC82H68Cl4F6N10O11S5
Molecular Weight1785.64 g/mol
Exact Mass1782.23
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid
SMILESCC(C)(C)C(=O)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.CC(C)(C)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2ccccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C17H11Cl2FN2O2S.C17H11ClF2N2O2S.C17H12ClFN2O2S.C16H17FN2O3S.C15H17FN2O2S/c18-10-4-6-11(7-5-10)22-15(16(23)24)8-21-17(22)25-9-12-13(19)2-1-3-14(12)20;18-13-2-1-3-14(20)12(13)9-25-17-21-8-15(16(23)24)22(17)11-6-4-10(19)5-7-11;18-14-4-2-1-3-11(14)10-24-17-20-9-15(16(22)23)21(17)13-7-5-12(19)6-8-13;1-16(2,3)13(20)9-23-15-18-8-12(14(21)22)19(15)11-6-4-10(17)5-7-11;1-15(2,3)9-21-14-17-8-12(13(19)20)18(14)11-6-4-10(16)5-7-11/h2*1-8H,9H2,(H,23,24);1-9H,10H2,(H,22,23);4-8H,9H2,1-3H3,(H,21,22);4-8H,9H2,1-3H3,(H,19,20)
InChIKeyNWMWLVOHWOUSDH-UHFFFAOYSA-N
XLogP22.02
TPSA292.67 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.64
LogP ≤ 522.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid with MolForge

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Related Compounds

2-[2-(3-Chloro-4-fluorophenyl)ethylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[2-(3-chloro-4-fluorophenyl)ethylsulfonyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(cyclopropylmethylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-(3,3,3-trifluoro-2,2-dihydroxypropyl)sulfanylimidazole-4-carboxylic acid
CID 160007901
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-(2,2-dimethylpropyl)imidazole-4-carboxylic acid;2-[(2-cyanophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
CID 160146069
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
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-3-cyclohexylimidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(3-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methylphenyl)imidazole-4-carboxylic acid;2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;3-(4-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]imidazole-4-carboxylic acid
CID 157443821
4-Chloro-1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole;4-chloro-1-(4-chloro-2-propan-2-ylphenyl)imidazole;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid;1-(4-chloro-3-fluoro-2-propan-2-ylphenyl)-4-methylimidazole;1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid;1-(4-chloro-2-propan-2-ylphenyl)-4-methylimidazole
CID 158406132
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;N-methyl-1-phenylmethanamine
CID 160530039
5-Chloro-2-(2-chlorophenyl)-1-methylimidazole-4-carboxylic acid;2-(2-chlorophenyl)-1-(3-chlorophenyl)imidazole-4-carboxylic acid;2-(2-chlorophenyl)-1-ethylimidazole-4-carboxylic acid;2-(2,6-difluorophenyl)-3-methylimidazole-4-carboxylic acid;1-methyl-2-(2,4,6-trifluorophenyl)imidazole-4-carboxylic acid
CID 161796838
5-Chloro-2-(2-chlorophenyl)-1-methylimidazole-4-carboxylic acid;5-chloro-2-(2-chlorophenyl)-3-methylimidazole-4-carboxylic acid;2-(2-chlorophenyl)-1-(3-chlorophenyl)imidazole-4-carboxylic acid;2-(2-chlorophenyl)-1-ethylimidazole-4-carboxylic acid;2-(2,6-difluorophenyl)-3-methylimidazole-4-carboxylic acid;5-(2,6-difluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 162159398

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid (CID 159905395) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid is CC(C)(C)C(=O)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.CC(C)(C)CSc1ncc(C(=O)O)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(Cl)cc1.O=C(O)c1cnc(SCc2c(F)cccc2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2ccccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is NWMWLVOHWOUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2S.C17H11ClF2N2O2S.C17H12ClFN2O2S.C16H17FN2O3S.C15H17FN2O2S/c18-10-4-6-11(7-5-10)22-15(16(23)24)8-21-17(22)25-9-12-13(19)2-1-3-14(12)20;18-13-2-1-3-14(20)12(13)9-25-17-21-8-15(16(23)24)22(17)11-6-4-10(19)5-7-11;18-14-4-2-1-3-11(14)10-24-17-20-9-15(16(22)23)21(17)13-7-5-12(19)6-8-13;1-16(2,3)13(20)9-23-15-18-8-12(14(21)22)19(15)11-6-4-10(17)5-7-11;1-15(2,3)9-21-14-17-8-12(13(19)20)18(14)11-6-4-10(16)5-7-11/h2*1-8H,9H2,(H,23,24);1-9H,10H2,(H,22,23);4-8H,9H2,1-3H3,(H,21,22);4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 1785.64 g/mol, XLogP of 22.02, 24 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)imidazole-4-carboxylic acid;2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-fluorophenyl)imidazole-4-carboxylic acid;2-(2,2-dimethylpropylsulfanyl)-3-(4-fluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 159905395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).