lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate

C140H138BBr2Cl6F6LiN18O22S6 — CID 157089748

About lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate

lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate (PubChem CID 157089748) has the molecular formula C140H138BBr2Cl6F6LiN18O22S6 and a molecular weight of 3121.42 g/mol. Its IUPAC name is lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate
• PubChem CID: 157089748
• Molecular Formula: C140H138BBr2Cl6F6LiN18O22S6
• Molecular Weight: 3121.42 g/mol
• Exact Mass: 3114.52
• IUPAC Name: lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate
• SMILES: COC(=O)c1ccc2nc(CN3CC=C(B4OC(C)(C)C(C)(C)O4)CC3)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4csnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1COc1ccsn1.Fc1cc(Cl)ccc1COc1nscc1Br.O.O=C(O)c1ccc2nc(CN3CC=C(c4csnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4csnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=c1ccs[nH]1.[Li+].[OH-]
• InChI: InChI=1S/C29H28ClFN4O4S.2C28H26ClFN4O4S.C25H34BN3O5.C10H6BrClFNOS.C10H7ClFNOS.C7H5BrClF.C3H3NOS.Li.2H2O/c1-37-29(36)19-3-5-25-26(12-19)35(14-22-8-11-38-22)27(32-25)15-34-9-6-18(7-10-34)23-17-40-33-28(23)39-16-20-2-4-21(30)13-24(20)31;2*29-20-3-1-19(23(30)12-20)15-38-27-22(16-39-32-27)17-5-8-33(9-6-17)14-26-31-24-4-2-18(28(35)36)11-25(24)34(26)13-21-7-10-37-21;1-24(2)25(3,4)34-26(33-24)18-8-11-28(12-9-18)16-22-27-20-7-6-17(23(30)31-5)14-21(20)29(22)15-19-10-13-32-19;11-8-5-16-14-10(8)15-4-6-1-2-7(12)3-9(6)13;11-8-2-1-7(9(12)5-8)6-14-10-3-4-15-13-10;8-4-5-1-2-6(9)3-7(5)10;5-3-1-2-6-4-3;;;/h2-6,12-13,17,22H,7-11,14-16H2,1H3;2*1-5,11-12,16,21H,6-10,13-15H2,(H,35,36);6-8,14,19H,9-13,15-16H2,1-5H3;1-3,5H,4H2;1-5H,6H2;1-3H,4H2;1-2H,(H,4,5);;2*1H2/q;;;;;;;;+1;;/p-1/t22-;2*21-;19-;;;;;;;/m0000......./s1
• InChIKey: GZYVGGAJYXRHCS-UICNQKFFSA-M
• XLogP: 27.99
• TPSA: 471.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 40
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3121.42
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate?

The IUPAC name of lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate (CID 157089748) is lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate.

What is the SMILES notation for lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate?

The canonical SMILES for lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate is COC(=O)c1ccc2nc(CN3CC=C(B4OC(C)(C)C(C)(C)O4)CC3)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4csnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.Fc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1COc1ccsn1.Fc1cc(Cl)ccc1COc1nscc1Br.O.O=C(O)c1ccc2nc(CN3CC=C(c4csnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4csnc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCO3)c2c1.O=c1ccs[nH]1.[Li+].[OH-].

What is the InChIKey of lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate?

The InChIKey is GZYVGGAJYXRHCS-UICNQKFFSA-M. The full InChI is InChI=1S/C29H28ClFN4O4S.2C28H26ClFN4O4S.C25H34BN3O5.C10H6BrClFNOS.C10H7ClFNOS.C7H5BrClF.C3H3NOS.Li.2H2O/c1-37-29(36)19-3-5-25-26(12-19)35(14-22-8-11-38-22)27(32-25)15-34-9-6-18(7-10-34)23-17-40-33-28(23)39-16-20-2-4-21(30)13-24(20)31;2*29-20-3-1-19(23(30)12-20)15-38-27-22(16-39-32-27)17-5-8-33(9-6-17)14-26-31-24-4-2-18(28(35)36)11-25(24)34(26)13-21-7-10-37-21;1-24(2)25(3,4)34-26(33-24)18-8-11-28(12-9-18)16-22-27-20-7-6-17(23(30)31-5)14-21(20)29(22)15-19-10-13-32-19;11-8-5-16-14-10(8)15-4-6-1-2-7(12)3-9(6)13;11-8-2-1-7(9(12)5-8)6-14-10-3-4-15-13-10;8-4-5-1-2-6(9)3-7(5)10;5-3-1-2-6-4-3;;;/h2-6,12-13,17,22H,7-11,14-16H2,1H3;2*1-5,11-12,16,21H,6-10,13-15H2,(H,35,36);6-8,14,19H,9-13,15-16H2,1-5H3;1-3,5H,4H2;1-5H,6H2;1-3H,4H2;1-2H,(H,4,5);;2*1H2/q;;;;;;;;+1;;/p-1/t22-;2*21-;19-;;;;;;;/m0000......./s1.

What are the key properties of lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate?

lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate has a molecular weight of 3121.42 g/mol, XLogP of 27.99, 40 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-bromo-3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;1-(bromomethyl)-4-chloro-2-fluorobenzene;3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazole;bis(2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid);methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylate;1,2-thiazol-3-one;hydroxide;hydrate is sourced from PubChem (CID 157089748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).