4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C103H124B3Br4Cl5F5N11O17S2 — CID 167593688

About 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167593688) has the molecular formula C103H124B3Br4Cl5F5N11O17S2 and a molecular weight of 2476.63 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167593688
• Molecular Formula: C103H124B3Br4Cl5F5N11O17S2
• Molecular Weight: 2476.63 g/mol
• Exact Mass: 2469.40
• IUPAC Name: 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)NCc1c(F)cc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1Cl.CC(C)(C)OC(=O)NCc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl.CC(C)(C)OC(=O)c1c(F)cc(Br)cc1Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.NC(=O)c1c(F)cc(Br)cc1Cl.O=C(NCCCN1CCCCC1)c1ccc2c(c1)sc1nc(Br)cn12.O=C(O)c1c(F)cc(Br)cc1Cl
• InChI: InChI=1S/C30H35ClFN5O3S.C18H26BClFNO4.C18H21BrN4OS.C12H24B2O4.C11H11BrClFO2.C7H4BrClFNO.C7H3BrClFO2/c1-30(2,3)40-29(39)34-17-21-22(31)14-20(15-23(21)32)24-18-37-25-9-8-19(16-26(25)41-28(37)35-24)27(38)33-10-7-13-36-11-5-4-6-12-36;1-16(2,3)24-15(23)22-10-12-13(20)8-11(9-14(12)21)19-25-17(4,5)18(6,7)26-19;19-16-12-23-14-6-5-13(11-15(14)25-18(23)21-16)17(24)20-7-4-10-22-8-2-1-3-9-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14;2*8-3-1-4(9)6(7(11)12)5(10)2-3/h8-9,14-16,18H,4-7,10-13,17H2,1-3H3,(H,33,38)(H,34,39);8-9H,10H2,1-7H3,(H,22,23);5-6,11-12H,1-4,7-10H2,(H,20,24);1-8H3;4-5H,1-3H3;1-2H,(H2,11,12);1-2H,(H,11,12)
• InChIKey: ITHVSYVLINXPPD-UHFFFAOYSA-N
• XLogP: 26.09
• TPSA: 338.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2476.63
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167593688) is 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)NCc1c(F)cc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCCC4)ccc23)cc1Cl.CC(C)(C)OC(=O)NCc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl.CC(C)(C)OC(=O)c1c(F)cc(Br)cc1Cl.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.NC(=O)c1c(F)cc(Br)cc1Cl.O=C(NCCCN1CCCCC1)c1ccc2c(c1)sc1nc(Br)cn12.O=C(O)c1c(F)cc(Br)cc1Cl.

What is the InChIKey of 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ITHVSYVLINXPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O3S.C18H26BClFNO4.C18H21BrN4OS.C12H24B2O4.C11H11BrClFO2.C7H4BrClFNO.C7H3BrClFO2/c1-30(2,3)40-29(39)34-17-21-22(31)14-20(15-23(21)32)24-18-37-25-9-8-19(16-26(25)41-28(37)35-24)27(38)33-10-7-13-36-11-5-4-6-12-36;1-16(2,3)24-15(23)22-10-12-13(20)8-11(9-14(12)21)19-25-17(4,5)18(6,7)26-19;19-16-12-23-14-6-5-13(11-15(14)25-18(23)21-16)17(24)20-7-4-10-22-8-2-1-3-9-22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14;2*8-3-1-4(9)6(7(11)12)5(10)2-3/h8-9,14-16,18H,4-7,10-13,17H2,1-3H3,(H,33,38)(H,34,39);8-9H,10H2,1-7H3,(H,22,23);5-6,11-12H,1-4,7-10H2,(H,20,24);1-8H3;4-5H,1-3H3;1-2H,(H2,11,12);1-2H,(H,11,12).

What are the key properties of 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2476.63 g/mol, XLogP of 26.09, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-6-fluorobenzamide;4-bromo-2-chloro-6-fluorobenzoic acid;2-bromo-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;tert-butyl 4-bromo-2-chloro-6-fluorobenzoate;tert-butyl N-[[2-chloro-6-fluoro-4-[6-(3-piperidin-1-ylpropylcarbamoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167593688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).