Question 1

What is the IUPAC name of 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate?

Accepted Answer

The IUPAC name of 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate (CID 157448750) is 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate.

Question 2

What is the SMILES notation for 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate?

Accepted Answer

The canonical SMILES for 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate is CC(C)CCOC(=O)Cc1csc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(CC(=O)OCCC(C)C)cs2)C4=O)n1.CCCCCCCCOC(=O)Cc1csc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(CC(=O)OCCCCCCC)cs2)C4=O)n1.CCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C4=O)nc1-c1ccccc1.CCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(C)c(C(=O)OCC)s2)C4=O)nc1C.Cc1ccc(-c2csc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3nc(-c4ccc(C)cc4)cs3)C5=O)n2)cc1.O=C(Cc1csc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(CC(=O)OCCc3ccccc3)cs2)C4=O)n1)OCCc1ccccc1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cccc4ccccc24)cs1)C(=O)N(c1nc(-c2cccc4ccccc24)cs1)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncco1)C(=O)N(c1ncco1)C3=O.

Question 3

What is the InChIKey of 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate?

Accepted Answer

The InChIKey is BSNSWCBRANMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O8S2.C40H20N4O4S2.C39H42N4O8S2.C38H24N4O8S2.C34H32N4O8S2.C34H20N4O4S2.C28H20N4O8S2.C20H8N4O6/c45-31(51-17-15-23-7-3-1-4-8-23)19-25-21-53-39(41-25)43-35(47)27-11-13-29-34-30(14-12-28(33(27)34)36(43)48)38(50)44(37(29)49)40-42-26(22-54-40)20-32(46)52-18-16-24-9-5-2-6-10-24;45-35-27-15-17-29-34-30(38(48)44(37(29)47)40-42-32(20-50-40)26-14-6-10-22-8-2-4-12-24(22)26)18-16-28(33(27)34)36(46)43(35)39-41-31(19-49-39)25-13-5-9-21-7-1-3-11-23(21)25;1-3-5-7-9-11-13-19-51-31(45)21-25-23-53-39(41-25)43-36(48)28-16-14-26-32-27(15-17-29(33(28)32)37(43)49)35(47)42(34(26)46)38-40-24(22-52-38)20-30(44)50-18-12-10-8-6-4-2;1-3-49-35(47)29-27(19-11-7-5-8-12-19)39-37(51-29)41-31(43)21-15-17-23-26-24(18-16-22(25(21)26)32(41)44)34(46)42(33(23)45)38-40-28(20-13-9-6-10-14-20)30(52-38)36(48)50-4-2;1-17(2)9-11-45-25(39)13-19-15-47-33(35-19)37-29(41)21-5-7-23-28-24(8-6-22(27(21)28)30(37)42)32(44)38(31(23)43)34-36-20(16-48-34)14-26(40)46-12-10-18(3)4;1-17-3-7-19(8-4-17)25-15-43-33(35-25)37-29(39)21-11-13-23-28-24(14-12-22(27(21)28)30(37)40)32(42)38(31(23)41)34-36-26(16-44-34)20-9-5-18(2)6-10-20;1-5-39-25(37)19-11(3)29-27(41-19)31-21(33)13-7-9-15-18-16(10-8-14(17(13)18)22(31)34)24(36)32(23(15)35)28-30-12(4)20(42-28)26(38)40-6-2;25-15-9-1-2-10-14-12(18(28)24(16(10)26)20-22-6-8-30-20)4-3-11(13(9)14)17(27)23(15)19-21-5-7-29-19/h1-14,21-22H,15-20H2;1-20H;14-17,22-23H,3-13,18-21H2,1-2H3;5-18H,3-4H2,1-2H3;5-8,15-18H,9-14H2,1-4H3;3-16H,1-2H3;7-10H,5-6H2,1-4H3;1-8H.

Question 4

What are the key properties of 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate?

Accepted Answer

6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 5235.66 g/mol, XLogP of 49.57, 67 rotatable bonds, 0 hydrogen bond donors, and 84 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 157448750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate
PubChem CID	157448750
Molecular Formula	C273H194N32O54S14
Molecular Weight	5235.66 g/mol
Exact Mass	5230.95
IUPAC Name	6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(4-naphthalen-1-yl-1,3-thiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;6,13-bis(1,3-oxazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;ethyl 2-[13-(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate;heptyl 2-[2-[13-[4-(2-octoxy-2-oxoethyl)-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;3-methylbutyl 2-[2-[13-[4-[2-(3-methylbutoxy)-2-oxoethyl]-1,3-thiazol-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate;2-phenylethyl 2-[2-[5,7,12,14-tetraoxo-13-[4-[2-oxo-2-(2-phenylethoxy)ethyl]-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-1,3-thiazol-4-yl]acetate
SMILES	CC(C)CCOC(=O)Cc1csc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(CC(=O)OCCC(C)C)cs2)C4=O)n1.CCCCCCCCOC(=O)Cc1csc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(CC(=O)OCCCCCCC)cs2)C4=O)n1.CCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C4=O)nc1-c1ccccc1.CCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(C)c(C(=O)OCC)s2)C4=O)nc1C.Cc1ccc(-c2csc(N3C(=O)c4ccc5c6c(ccc(c46)C3=O)C(=O)N(c3nc(-c4ccc(C)cc4)cs3)C5=O)n2)cc1.O=C(Cc1csc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(CC(=O)OCCc3ccccc3)cs2)C4=O)n1)OCCc1ccccc1.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc(-c2cccc4ccccc24)cs1)C(=O)N(c1nc(-c2cccc4ccccc24)cs1)C3=O.O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncco1)C(=O)N(c1ncco1)C3=O
InChI	InChI=1S/C40H28N4O8S2.C40H20N4O4S2.C39H42N4O8S2.C38H24N4O8S2.C34H32N4O8S2.C34H20N4O4S2.C28H20N4O8S2.C20H8N4O6/c45-31(51-17-15-23-7-3-1-4-8-23)19-25-21-53-39(41-25)43-35(47)27-11-13-29-34-30(14-12-28(33(27)34)36(43)48)38(50)44(37(29)49)40-42-26(22-54-40)20-32(46)52-18-16-24-9-5-2-6-10-24;45-35-27-15-17-29-34-30(38(48)44(37(29)47)40-42-32(20-50-40)26-14-6-10-22-8-2-4-12-24(22)26)18-16-28(33(27)34)36(46)43(35)39-41-31(19-49-39)25-13-5-9-21-7-1-3-11-23(21)25;1-3-5-7-9-11-13-19-51-31(45)21-25-23-53-39(41-25)43-36(48)28-16-14-26-32-27(15-17-29(33(28)32)37(43)49)35(47)42(34(26)46)38-40-24(22-52-38)20-30(44)50-18-12-10-8-6-4-2;1-3-49-35(47)29-27(19-11-7-5-8-12-19)39-37(51-29)41-31(43)21-15-17-23-26-24(18-16-22(25(21)26)32(41)44)34(46)42(33(23)45)38-40-28(20-13-9-6-10-14-20)30(52-38)36(48)50-4-2;1-17(2)9-11-45-25(39)13-19-15-47-33(35-19)37-29(41)21-5-7-23-28-24(8-6-22(27(21)28)30(37)42)32(44)38(31(23)43)34-36-20(16-48-34)14-26(40)46-12-10-18(3)4;1-17-3-7-19(8-4-17)25-15-43-33(35-25)37-29(39)21-11-13-23-28-24(14-12-22(27(21)28)30(37)40)32(42)38(31(23)41)34-36-26(16-44-34)20-9-5-18(2)6-10-20;1-5-39-25(37)19-11(3)29-27(41-19)31-21(33)13-7-9-15-18-16(10-8-14(17(13)18)22(31)34)24(36)32(23(15)35)28-30-12(4)20(42-28)26(38)40-6-2;25-15-9-1-2-10-14-12(18(28)24(16(10)26)20-22-6-8-30-20)4-3-11(13(9)14)17(27)23(15)19-21-5-7-29-19/h1-14,21-22H,15-20H2;1-20H;14-17,22-23H,3-13,18-21H2,1-2H3;5-18H,3-4H2,1-2H3;5-8,15-18H,9-14H2,1-4H3;3-16H,1-2H3;7-10H,5-6H2,1-4H3;1-8H
InChIKey	BSNSWCBRANMUFR-UHFFFAOYSA-N
XLogP	49.57
TPSA	1093.60 Å²
H-Bond Donors
H-Bond Acceptors	84
Rotatable Bonds	67
Heavy Atoms	373
Complexity	—

Rule	Value
MW ≤ 500	5235.66
LogP ≤ 5	49.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	84

Molecular Properties

Lipinski Rule of Five

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