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

C86H55Cl4F13N10O10S5 — CID 157107261

About 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

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 (PubChem CID 157107261) has the molecular formula C86H55Cl4F13N10O10S5 and a molecular weight of 1937.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157107261
• Molecular Formula: C86H55Cl4F13N10O10S5
• Molecular Weight: 1937.57 g/mol
• Exact Mass: 1934.13
• IUPAC Name: 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
• SMILES: Cc1ccc(F)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1Cl.O=C(O)c1cnc(SCc2cc(Cl)ccc2F)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(F)c(F)cc2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(F)cc(F)c2F)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(F)ccc2Cl)n1-c1ccc(F)cc1
• InChI: InChI=1S/C18H13ClF2N2O2S.C17H10ClF3N2O2S.2C17H11ClF2N2O2S.C17H10F4N2O2S/c1-10-2-7-14(21)13(16(10)19)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12;18-12-6-14(21)13(20)5-9(12)8-26-17-22-7-15(16(24)25)23(17)11-3-1-10(19)2-4-11;18-11-1-6-14(20)10(7-11)9-25-17-21-8-15(16(23)24)22(17)13-4-2-12(19)3-5-13;18-14-6-3-12(20)7-10(14)9-25-17-21-8-15(16(23)24)22(17)13-4-1-11(19)2-5-13;18-10-1-3-12(4-2-10)23-14(16(24)25)7-22-17(23)26-8-9-5-11(19)6-13(20)15(9)21/h2-8H,9H2,1H3,(H,24,25);1-7H,8H2,(H,24,25);2*1-8H,9H2,(H,23,24);1-7H,8H2,(H,24,25)
• InChIKey: AGLAYKOMSSXOTP-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 275.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.57
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(F)c(CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)c1Cl.O=C(O)c1cnc(SCc2cc(Cl)ccc2F)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(F)c(F)cc2Cl)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(F)cc(F)c2F)n1-c1ccc(F)cc1.O=C(O)c1cnc(SCc2cc(F)ccc2Cl)n1-c1ccc(F)cc1.

What is the InChIKey of 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?

The InChIKey is AGLAYKOMSSXOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2S.C17H10ClF3N2O2S.2C17H11ClF2N2O2S.C17H10F4N2O2S/c1-10-2-7-14(21)13(16(10)19)9-26-18-22-8-15(17(24)25)23(18)12-5-3-11(20)4-6-12;18-12-6-14(21)13(20)5-9(12)8-26-17-22-7-15(16(24)25)23(17)11-3-1-10(19)2-4-11;18-11-1-6-14(20)10(7-11)9-25-17-21-8-15(16(23)24)22(17)13-4-2-12(19)3-5-13;18-14-6-3-12(20)7-10(14)9-25-17-21-8-15(16(23)24)22(17)13-4-1-11(19)2-5-13;18-10-1-3-12(4-2-10)23-14(16(24)25)7-22-17(23)26-8-9-5-11(19)6-13(20)15(9)21/h2-8H,9H2,1H3,(H,24,25);1-7H,8H2,(H,24,25);2*1-8H,9H2,(H,23,24);1-7H,8H2,(H,24,25).

What are the key properties of 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?

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 has a molecular weight of 1937.57 g/mol, XLogP of 24.04, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157107261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).