6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

C49H47BBrCl2F2N7O6S2 — CID 160887376

About 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (PubChem CID 160887376) has the molecular formula C49H47BBrCl2F2N7O6S2 and a molecular weight of 1093.71 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• PubChem CID: 160887376
• Molecular Formula: C49H47BBrCl2F2N7O6S2
• Molecular Weight: 1093.71 g/mol
• Exact Mass: 1091.17
• IUPAC Name: 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
• SMILES: CC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C.CCOO.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.NC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
• InChI: InChI=1S/C20H14ClFN4OS.C14H8BrClFNS.C13H19BN2O3.C2H6O2/c21-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)25-10-28-15)6-11-4-5-16(24-9-11)26-20(23)27;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17;1-2-4-3/h1-5,7-10H,6H2,(H3,23,24,26,27);1-5,7H,6H2;5-8H,1-4H3,(H3,15,16,17);3H,2H2,1H3
• InChIKey: SNUXUQYVKCGQNG-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 196.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.71
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

The IUPAC name of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea (CID 160887376) is 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea.

What is the SMILES notation for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

The canonical SMILES for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is CC1(C)OB(c2ccc(NC(N)=O)cc2)OC1(C)C.CCOO.Fc1c(CBr)cc2scnc2c1-c1cccc(Cl)c1.NC(=O)Nc1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.

What is the InChIKey of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

The InChIKey is SNUXUQYVKCGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4OS.C14H8BrClFNS.C13H19BN2O3.C2H6O2/c21-14-3-1-2-12(7-14)17-18(22)13(8-15-19(17)25-10-28-15)6-11-4-5-16(24-9-11)26-20(23)27;15-6-9-5-11-14(18-7-19-11)12(13(9)17)8-2-1-3-10(16)4-8;1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)16-11(15)17;1-2-4-3/h1-5,7-10H,6H2,(H3,23,24,26,27);1-5,7H,6H2;5-8H,1-4H3,(H3,15,16,17);3H,2H2,1H3.

What are the key properties of 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea?

6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea has a molecular weight of 1093.71 g/mol, XLogP of 12.86, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(bromomethyl)-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazole;[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]urea;hydroperoxyethane;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea is sourced from PubChem (CID 160887376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).