sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide

C115H109Br2F21N9NaO16S7 — CID 162127713

About sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide

sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide (PubChem CID 162127713) has the molecular formula C115H109Br2F21N9NaO16S7 and a molecular weight of 2679.41 g/mol. Its IUPAC name is sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide
• PubChem CID: 162127713
• Molecular Formula: C115H109Br2F21N9NaO16S7
• Molecular Weight: 2679.41 g/mol
• Exact Mass: 2675.40
• IUPAC Name: sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide
• SMILES: C.CC1CCCO1.CCOC(=O)C(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(Cc1csc(-c3ccc(C(F)(F)F)cc3)n1)CC2.CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(-c2nc(CBr)cs2)cc1.NC(=S)c1ccc(C(F)(F)F)cc1.O=C(O)COc1ccc2c(c1)CCN(Cc1csc(-c3ccc(C(F)(F)F)cc3)n1)CC2.OCc1csc(-c2ccc(C(F)(F)F)cc2)n1.[Na+].[OH-]
• InChI: InChI=1S/C25H25F3N2O3S.C23H21F3N2O3S.2C13H10F3NO2S.C11H7BrF3NS.C11H8F3NOS.C8H6F3NS.C5H7BrO3.C5H10O.CH4.Na.H2O/c1-2-32-23(31)15-33-22-8-5-17-9-11-30(12-10-19(17)13-22)14-21-16-34-24(29-21)18-3-6-20(7-4-18)25(26,27)28;24-23(25,26)18-4-1-16(2-5-18)22-27-19(14-32-22)12-28-9-7-15-3-6-20(31-13-21(29)30)11-17(15)8-10-28;2*1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16;12-5-9-6-17-10(16-9)7-1-3-8(4-2-7)11(13,14)15;12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10;9-8(10,11)6-3-1-5(2-4-6)7(12)13;1-2-9-5(8)4(7)3-6;1-5-3-2-4-6-5;;;/h3-8,13,16H,2,9-12,14-15H2,1H3;1-6,11,14H,7-10,12-13H2,(H,29,30);2*3-7H,2H2,1H3;1-4,6H,5H2;1-4,6,16H,5H2;1-4H,(H2,12,13);2-3H2,1H3;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;;;;;+1;/p-1
• InChIKey: ZIGJQIQXLJDPRK-UHFFFAOYSA-M
• XLogP: 27.82
• TPSA: 347.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2679.41
LogP ≤ 5	27.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The IUPAC name of sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide (CID 162127713) is sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide.

What is the SMILES notation for sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The canonical SMILES for sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide is C.CC1CCCO1.CCOC(=O)C(=O)CBr.CCOC(=O)COc1ccc2c(c1)CCN(Cc1csc(-c3ccc(C(F)(F)F)cc3)n1)CC2.CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.CCOC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1.FC(F)(F)c1ccc(-c2nc(CBr)cs2)cc1.NC(=S)c1ccc(C(F)(F)F)cc1.O=C(O)COc1ccc2c(c1)CCN(Cc1csc(-c3ccc(C(F)(F)F)cc3)n1)CC2.OCc1csc(-c2ccc(C(F)(F)F)cc2)n1.[Na+].[OH-].

What is the InChIKey of sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The InChIKey is ZIGJQIQXLJDPRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25F3N2O3S.C23H21F3N2O3S.2C13H10F3NO2S.C11H7BrF3NS.C11H8F3NOS.C8H6F3NS.C5H7BrO3.C5H10O.CH4.Na.H2O/c1-2-32-23(31)15-33-22-8-5-17-9-11-30(12-10-19(17)13-22)14-21-16-34-24(29-21)18-3-6-20(7-4-18)25(26,27)28;24-23(25,26)18-4-1-16(2-5-18)22-27-19(14-32-22)12-28-9-7-15-3-6-20(31-13-21(29)30)11-17(15)8-10-28;2*1-2-19-12(18)10-7-20-11(17-10)8-3-5-9(6-4-8)13(14,15)16;12-5-9-6-17-10(16-9)7-1-3-8(4-2-7)11(13,14)15;12-11(13,14)8-3-1-7(2-4-8)10-15-9(5-16)6-17-10;9-8(10,11)6-3-1-5(2-4-6)7(12)13;1-2-9-5(8)4(7)3-6;1-5-3-2-4-6-5;;;/h3-8,13,16H,2,9-12,14-15H2,1H3;1-6,11,14H,7-10,12-13H2,(H,29,30);2*3-7H,2H2,1H3;1-4,6H,5H2;1-4,6,16H,5H2;1-4H,(H2,12,13);2-3H2,1H3;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;;;;;+1;/p-1.

What are the key properties of sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide has a molecular weight of 2679.41 g/mol, XLogP of 27.82, 27 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;ethyl 3-bromo-2-oxopropanoate;bis(ethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate);ethyl 2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;methane;2-methyloxolane;4-(trifluoromethyl)benzenecarbothioamide;[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol;2-[[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide is sourced from PubChem (CID 162127713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).