6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride

C73H88BBr2Cl4F4N11O6S4 — CID 157331783

About 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride

6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride (PubChem CID 157331783) has the molecular formula C73H88BBr2Cl4F4N11O6S4 and a molecular weight of 1732.27 g/mol. Its IUPAC name is 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride.

Molecular Properties

• Compound Name: 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride
• PubChem CID: 157331783
• Molecular Formula: C73H88BBr2Cl4F4N11O6S4
• Molecular Weight: 1732.27 g/mol
• Exact Mass: 1727.30
• IUPAC Name: 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride
• SMILES: CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc3nc(NCCF)sc3c2)cc1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNc1ccc(-c2ccc3nc(NCCF)sc3c2)cc1.Cl.Cl.Cl.Clc1nc2ccc(Br)cc2s1.FCCNc1nc2ccc(Br)cc2s1.NCCF
• InChI: InChI=1S/C21H24FN3O2S.C18H28BNO4.C16H16FN3S.C9H8BrFN2S.C7H3BrClNS.C2H6FN.3ClH/c1-21(2,3)27-20(26)25(4)16-8-5-14(6-9-16)15-7-10-17-18(13-15)28-19(24-17)23-12-11-22;1-16(2,3)22-15(21)20(8)14-11-9-13(10-12-14)19-23-17(4,5)18(6,7)24-19;1-18-13-5-2-11(3-6-13)12-4-7-14-15(10-12)21-16(20-14)19-9-8-17;10-6-1-2-7-8(5-6)14-9(13-7)12-4-3-11;8-4-1-2-5-6(3-4)11-7(9)10-5;3-1-2-4;;;/h5-10,13H,11-12H2,1-4H3,(H,23,24);9-12H,1-8H3;2-7,10,18H,8-9H2,1H3,(H,19,20);1-2,5H,3-4H2,(H,12,13);1-3H;1-2,4H2;3*1H
• InChIKey: YAANBCHPONMDQR-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 203.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.27
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride?

The IUPAC name of 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride (CID 157331783) is 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride.

What is the SMILES notation for 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride?

The canonical SMILES for 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccc3nc(NCCF)sc3c2)cc1.CN(C(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNc1ccc(-c2ccc3nc(NCCF)sc3c2)cc1.Cl.Cl.Cl.Clc1nc2ccc(Br)cc2s1.FCCNc1nc2ccc(Br)cc2s1.NCCF.

What is the InChIKey of 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride?

The InChIKey is YAANBCHPONMDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S.C18H28BNO4.C16H16FN3S.C9H8BrFN2S.C7H3BrClNS.C2H6FN.3ClH/c1-21(2,3)27-20(26)25(4)16-8-5-14(6-9-16)15-7-10-17-18(13-15)28-19(24-17)23-12-11-22;1-16(2,3)22-15(21)20(8)14-11-9-13(10-12-14)19-23-17(4,5)18(6,7)24-19;1-18-13-5-2-11(3-6-13)12-4-7-14-15(10-12)21-16(20-14)19-9-8-17;10-6-1-2-7-8(5-6)14-9(13-7)12-4-3-11;8-4-1-2-5-6(3-4)11-7(9)10-5;3-1-2-4;;;/h5-10,13H,11-12H2,1-4H3,(H,23,24);9-12H,1-8H3;2-7,10,18H,8-9H2,1H3,(H,19,20);1-2,5H,3-4H2,(H,12,13);1-3H;1-2,4H2;3*1H.

What are the key properties of 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride?

6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride has a molecular weight of 1732.27 g/mol, XLogP of 21.79, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-chloro-1,3-benzothiazole;6-bromo-N-(2-fluoroethyl)-1,3-benzothiazol-2-amine;tert-butyl N-[4-[2-(2-fluoroethylamino)-1,3-benzothiazol-6-yl]phenyl]-N-methylcarbamate;tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate;2-fluoroethanamine;N-(2-fluoroethyl)-6-[4-(methylamino)phenyl]-1,3-benzothiazol-2-amine;trihydrochloride is sourced from PubChem (CID 157331783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).