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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C82H68Cl4F6N10O11S5 |
| Molecular Weight | 1785.64 g/mol |
| Exact Mass | 1782.23 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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) |
| InChIKey | NWMWLVOHWOUSDH-UHFFFAOYSA-N |
| XLogP | 22.02 |
| TPSA | 292.67 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1785.64 |
| LogP ≤ 5 | 22.02 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 21 |
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).
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Sources
- PubChem CID 159905395 — identifiers, structure, computed properties (public domain)
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