2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid

C209H149B2BrCl2N14O10S6 — CID 159884273

About 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid

2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid (PubChem CID 159884273) has the molecular formula C209H149B2BrCl2N14O10S6 and a molecular weight of 3381.41 g/mol. Its IUPAC name is 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid.

Molecular Properties

• Compound Name: 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid
• PubChem CID: 159884273
• Molecular Formula: C209H149B2BrCl2N14O10S6
• Molecular Weight: 3381.41 g/mol
• Exact Mass: 3376.87
• IUPAC Name: 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid
• SMILES: CC(C)(C)c1ccc(O)c(C=O)c1.N#Cc1ccc(-c2ccc(B(O)O)cc2)cc1.OB(O)c1ccccc1.Oc1ccccc1-c1nc2c(Cl)cc(Br)cc2s1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5/N=C/c5cc(C(C)(C)C)ccc5O)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5C)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5N)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5O)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(Cl)c4nc(-c5ccccc5O)sc4c3)cc2)cc1
• InChI: InChI=1S/C43H33N3OS.C33H22N2S.C32H21N3S.C32H20N2OS.C26H15ClN2OS.C13H10BNO2.C13H7BrClNOS.C11H14O2.C6H7BO2/c1-43(2,3)34-20-23-39(47)33(24-34)27-45-38-13-9-8-12-36(38)42-46-41-37(31-10-6-5-7-11-31)25-32(26-40(41)48-42)30-16-14-28(15-17-30)29-18-21-35(44-4)22-19-29;1-22-8-6-7-11-29(22)33-35-32-30(26-9-4-3-5-10-26)20-27(21-31(32)36-33)25-14-12-23(13-15-25)24-16-18-28(34-2)19-17-24;1-34-26-17-15-22(16-18-26)21-11-13-23(14-12-21)25-19-28(24-7-3-2-4-8-24)31-30(20-25)36-32(35-31)27-9-5-6-10-29(27)33;1-33-26-17-15-22(16-18-26)21-11-13-23(14-12-21)25-19-28(24-7-3-2-4-8-24)31-30(20-25)36-32(34-31)27-9-5-6-10-29(27)35;1-28-20-12-10-17(11-13-20)16-6-8-18(9-7-16)19-14-22(27)25-24(15-19)31-26(29-25)21-4-2-3-5-23(21)30;15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17;14-7-5-9(15)12-11(6-7)18-13(16-12)8-3-1-2-4-10(8)17;1-11(2,3)9-4-5-10(13)8(6-9)7-12;8-7(9)6-4-2-1-3-5-6/h5-27,47H,1-3H3;3-21H,1H3;2-20H,33H2;2-20,35H;2-15,30H;1-8,16-17H;1-6,17H;4-7,13H,1-3H3;1-5,8-9H/b45-27+
• InChIKey: NTXUEFQMCDECDT-PJEYFHIJSA-N
• XLogP: 56.48
• TPSA: 360.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3381.41
LogP ≤ 5	56.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid?

The IUPAC name of 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid (CID 159884273) is 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid.

What is the SMILES notation for 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid?

The canonical SMILES for 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid is CC(C)(C)c1ccc(O)c(C=O)c1.N#Cc1ccc(-c2ccc(B(O)O)cc2)cc1.OB(O)c1ccccc1.Oc1ccccc1-c1nc2c(Cl)cc(Br)cc2s1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5/N=C/c5cc(C(C)(C)C)ccc5O)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5C)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5N)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccccc4)c4nc(-c5ccccc5O)sc4c3)cc2)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3cc(Cl)c4nc(-c5ccccc5O)sc4c3)cc2)cc1.

What is the InChIKey of 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid?

The InChIKey is NTXUEFQMCDECDT-PJEYFHIJSA-N. The full InChI is InChI=1S/C43H33N3OS.C33H22N2S.C32H21N3S.C32H20N2OS.C26H15ClN2OS.C13H10BNO2.C13H7BrClNOS.C11H14O2.C6H7BO2/c1-43(2,3)34-20-23-39(47)33(24-34)27-45-38-13-9-8-12-36(38)42-46-41-37(31-10-6-5-7-11-31)25-32(26-40(41)48-42)30-16-14-28(15-17-30)29-18-21-35(44-4)22-19-29;1-22-8-6-7-11-29(22)33-35-32-30(26-9-4-3-5-10-26)20-27(21-31(32)36-33)25-14-12-23(13-15-25)24-16-18-28(34-2)19-17-24;1-34-26-17-15-22(16-18-26)21-11-13-23(14-12-21)25-19-28(24-7-3-2-4-8-24)31-30(20-25)36-32(35-31)27-9-5-6-10-29(27)33;1-33-26-17-15-22(16-18-26)21-11-13-23(14-12-21)25-19-28(24-7-3-2-4-8-24)31-30(20-25)36-32(34-31)27-9-5-6-10-29(27)35;1-28-20-12-10-17(11-13-20)16-6-8-18(9-7-16)19-14-22(27)25-24(15-19)31-26(29-25)21-4-2-3-5-23(21)30;15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17;14-7-5-9(15)12-11(6-7)18-13(16-12)8-3-1-2-4-10(8)17;1-11(2,3)9-4-5-10(13)8(6-9)7-12;8-7(9)6-4-2-1-3-5-6/h5-27,47H,1-3H3;3-21H,1H3;2-20H,33H2;2-20,35H;2-15,30H;1-8,16-17H;1-6,17H;4-7,13H,1-3H3;1-5,8-9H/b45-27+;;;;;;;;.

What are the key properties of 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid?

2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid has a molecular weight of 3381.41 g/mol, XLogP of 56.48, 26 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-4-chloro-1,3-benzothiazol-2-yl)phenol;5-tert-butyl-2-hydroxybenzaldehyde;4-tert-butyl-2-[[2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenyl]iminomethyl]phenol;2-[4-chloro-6-[4-(4-isocyanophenyl)phenyl]-1,3-benzothiazol-2-yl]phenol;[4-(4-cyanophenyl)phenyl]boronic acid;6-[4-(4-isocyanophenyl)phenyl]-2-(2-methylphenyl)-4-phenyl-1,3-benzothiazole;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]aniline;2-[6-[4-(4-isocyanophenyl)phenyl]-4-phenyl-1,3-benzothiazol-2-yl]phenol;phenylboronic acid is sourced from PubChem (CID 159884273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).