[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate

C150H131N7O49S2 — CID 172936137

About [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate

[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate (PubChem CID 172936137) has the molecular formula C150H131N7O49S2 and a molecular weight of 2879.83 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
• PubChem CID: 172936137
• Molecular Formula: C150H131N7O49S2
• Molecular Weight: 2879.83 g/mol
• Exact Mass: 2877.74
• IUPAC Name: [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
• SMILES: C=CC(=O)OCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C(=O)OCOCC6CO6)cc5)CC4)c4nc(-c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1C(=O)OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)Oc2cc(C)c(OC(=O)c3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N/N(C(=O)C=C)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOCC4(C)COC4)c(OCOCC4(C)COC4)c3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C56H50N2O22S.C50H46N2O13.C44H35N3O14S/c1-3-45(59)72-29-75-55(66)41-22-21-39(25-42(41)56(67)76-30-73-46(60)4-2)78-52(63)34-7-11-36(12-8-34)54(65)80-44-24-23-43(47-48(44)81-49(57-47)31-13-17-37(18-14-31)58(68)69)79-53(64)35-9-5-33(6-10-35)51(62)77-38-19-15-32(16-20-38)50(61)74-28-70-26-40-27-71-40;1-4-45(53)63-32-60-36-16-13-33(14-17-36)47(54)64-37-18-20-42(35(21-37)23-51-52-46-40-11-7-5-9-38(40)39-10-6-8-12-41(39)46)65-48(55)34-15-19-43(61-30-58-28-49(2)24-56-25-49)44(22-34)62-31-59-29-50(3)26-57-27-50;1-6-37(48)47(44-46-33-12-10-11-13-36(33)62-44)45-23-30-21-32(60-42(52)28-14-17-31(18-15-28)54-24-57-38(49)7-2)20-27(5)41(30)61-43(53)29-16-19-34(55-25-58-39(50)8-3)35(22-29)56-26-59-40(51)9-4/h3-4,13-25,33-36,40H,1-2,5-12,26-30H2;4-23H,1,24-32H2,2-3H3;6-23H,1-4,24-26H2,5H3/b;51-23+;45-23+
• InChIKey: QSOUCLVCRHTJOU-PUWPPHNYSA-N
• XLogP: 22.34
• TPSA: 687.47 Ų
• H-Bond Acceptors: 56
• Rotatable Bonds: 63
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2879.83
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

The IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate (CID 172936137) is [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate.

What is the SMILES notation for [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

The canonical SMILES for [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate is C=CC(=O)OCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C(=O)OCOCC6CO6)cc5)CC4)c4nc(-c5ccc([N+](=O)[O-])cc5)sc34)CC2)cc1C(=O)OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)Oc2cc(C)c(OC(=O)c3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N/N(C(=O)C=C)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOCC4(C)COC4)c(OCOCC4(C)COC4)c3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.

What is the InChIKey of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

The InChIKey is QSOUCLVCRHTJOU-PUWPPHNYSA-N. The full InChI is InChI=1S/C56H50N2O22S.C50H46N2O13.C44H35N3O14S/c1-3-45(59)72-29-75-55(66)41-22-21-39(25-42(41)56(67)76-30-73-46(60)4-2)78-52(63)34-7-11-36(12-8-34)54(65)80-44-24-23-43(47-48(44)81-49(57-47)31-13-17-37(18-14-31)58(68)69)79-53(64)35-9-5-33(6-10-35)51(62)77-38-19-15-32(16-20-38)50(61)74-28-70-26-40-27-71-40;1-4-45(53)63-32-60-36-16-13-33(14-17-36)47(54)64-37-18-20-42(35(21-37)23-51-52-46-40-11-7-5-9-38(40)39-10-6-8-12-41(39)46)65-48(55)34-15-19-43(61-30-58-28-49(2)24-56-25-49)44(22-34)62-31-59-29-50(3)26-57-27-50;1-6-37(48)47(44-46-33-12-10-11-13-36(33)62-44)45-23-30-21-32(60-42(52)28-14-17-31(18-15-28)54-24-57-38(49)7-2)20-27(5)41(30)61-43(53)29-16-19-34(55-25-58-39(50)8-3)35(22-29)56-26-59-40(51)9-4/h3-4,13-25,33-36,40H,1-2,5-12,26-30H2;4-23H,1,24-32H2,2-3H3;6-23H,1-4,24-26H2,5H3/b;51-23+;45-23+.

What are the key properties of [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate?

[2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate has a molecular weight of 2879.83 g/mol, XLogP of 22.34, 63 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-6-methyl-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;bis(prop-2-enoyloxymethyl) 4-[4-[[2-(4-nitrophenyl)-4-[4-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]oxycarbonyl]cyclohexanecarbonyl]oxybenzene-1,2-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 3,4-bis[(3-methyloxetan-3-yl)methoxymethoxy]benzoate is sourced from PubChem (CID 172936137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).