bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

C160H164ClFN22O10S8 — CID 172932237

About bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 172932237) has the molecular formula C160H164ClFN22O10S8 and a molecular weight of 2866.20 g/mol. Its IUPAC name is bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 172932237
• Molecular Formula: C160H164ClFN22O10S8
• Molecular Weight: 2866.20 g/mol
• Exact Mass: 2863.04
• IUPAC Name: bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• SMILES: CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)ccc1C(C)C.CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)ccc1C(C)C.CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCCC3)ccc1C(C)C.CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCS3)ccc1C(C)C.CCn1c(C)c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)CC(C)C)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C52H60ClFN6O6S3.C28H28N4OS.2C27H26N4OS.C26H24N4OS2/c1-7-60-36(4)49(52(61)62)50(51(60)37-13-15-39(53)16-14-37)38-29-40(54)31-44(30-38)59-27-25-58(26-28-59)43-19-17-41(18-20-43)56-69(65,66)46-21-22-47(48(32-46)68(6,63)64)55-42(23-24-57(5)33-35(2)3)34-67-45-11-9-8-10-12-45;1-17(2)21-14-15-23(29-27(21)18(3)33)20-13-12-19-8-4-5-9-24(22(19)16-20)31-32-28-30-25-10-6-7-11-26(25)34-28;2*1-16(2)20-13-14-22(28-26(20)17(3)32)19-12-11-18-7-6-9-23(21(18)15-19)30-31-27-29-24-8-4-5-10-25(24)33-27;1-15(2)18-9-10-20(27-25(18)16(3)31)17-8-11-23-19(14-17)21(12-13-32-23)29-30-26-28-22-6-4-5-7-24(22)33-26/h8-22,29-32,35,42,55-56H,7,23-28,33-34H2,1-6H3,(H,61,62);6-7,10-17H,4-5,8-9H2,1-3H3,(H,30,32);2*4-5,8,10-16H,6-7,9H2,1-3H3,(H,29,31);4-11,14-15H,12-13H2,1-3H3,(H,28,30)/b;31-24+;2*30-23+;29-21+/t42-;;;;/m1..../s1
• InChIKey: YEMSUWMPAMNSGI-MGNIZFNWSA-N
• XLogP: 38.62
• TPSA: 413.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2866.20
LogP ≤ 5	38.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The IUPAC name of bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (CID 172932237) is bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The canonical SMILES for bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)ccc1C(C)C.CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)ccc1C(C)C.CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCCC3)ccc1C(C)C.CC(=O)c1nc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCS3)ccc1C(C)C.CCn1c(C)c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)CC(C)C)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is YEMSUWMPAMNSGI-MGNIZFNWSA-N. The full InChI is InChI=1S/C52H60ClFN6O6S3.C28H28N4OS.2C27H26N4OS.C26H24N4OS2/c1-7-60-36(4)49(52(61)62)50(51(60)37-13-15-39(53)16-14-37)38-29-40(54)31-44(30-38)59-27-25-58(26-28-59)43-19-17-41(18-20-43)56-69(65,66)46-21-22-47(48(32-46)68(6,63)64)55-42(23-24-57(5)33-35(2)3)34-67-45-11-9-8-10-12-45;1-17(2)21-14-15-23(29-27(21)18(3)33)20-13-12-19-8-4-5-9-24(22(19)16-20)31-32-28-30-25-10-6-7-11-26(25)34-28;2*1-16(2)20-13-14-22(28-26(20)17(3)32)19-12-11-18-7-6-9-23(21(18)15-19)30-31-27-29-24-8-4-5-10-25(24)33-27;1-15(2)18-9-10-20(27-25(18)16(3)31)17-8-11-23-19(14-17)21(12-13-32-23)29-30-26-28-22-6-4-5-7-24(22)33-26/h8-22,29-32,35,42,55-56H,7,23-28,33-34H2,1-6H3,(H,61,62);6-7,10-17H,4-5,8-9H2,1-3H3,(H,30,32);2*4-5,8,10-16H,6-7,9H2,1-3H3,(H,29,31);4-11,14-15H,12-13H2,1-3H3,(H,28,30)/b;31-24+;2*30-23+;29-21+/t42-;;;;/m1..../s1.

What are the key properties of bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 2866.20 g/mol, XLogP of 38.62, 40 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-3-propan-2-yl-2-pyridinyl]ethanone);1-[6-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]-3-propan-2-yl-2-pyridinyl]ethanone;1-[6-[(5E)-5-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl]-3-propan-2-yl-2-pyridinyl]ethanone;5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-[methyl(2-methylpropyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 172932237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).