[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

C143H118N6O43S2 — CID 172928815

About [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate

[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (PubChem CID 172928815) has the molecular formula C143H118N6O43S2 and a molecular weight of 2672.65 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 172928815
• Molecular Formula: C143H118N6O43S2
• Molecular Weight: 2672.65 g/mol
• Exact Mass: 2670.67
• IUPAC Name: [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
• SMILES: C=CC(=O)OCC(COc1ccc(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)cc1)OC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c3nc(-c4ccc(C#N)cc4)sc23)cc1
• InChI: InChI=1S/C55H52N2O19S.C47H36N2O12.C41H30N2O12S/c1-3-46(58)70-30-43(72-47(59)4-2)29-68-39-21-23-41(24-22-39)74-53(62)35-7-11-37(12-8-35)55(64)76-45-26-25-44(48-49(45)77-50(56-48)32-13-17-38(18-14-32)57(65)66)75-54(63)36-9-5-34(6-10-36)52(61)73-40-19-15-33(16-20-40)51(60)71-31-67-27-42-28-69-42;1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45;1-4-34(44)50-23-31(53-36(46)6-3)22-49-29-15-11-27(12-16-29)40(47)54-32-19-20-33(38-37(32)43-39(56-38)26-9-7-25(21-42)8-10-26)55-41(48)28-13-17-30(18-14-28)51-24-52-35(45)5-2/h3-4,13-26,34-37,42-43H,1-2,5-12,27-31H2;4-26,36H,1-3,27-29H2;4-20,31H,1-3,22-24H2/b;48-26+
• InChIKey: PWPQAMFYFFDEJD-NASFNHMTSA-N
• XLogP: 22.03
• TPSA: 632.44 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 58
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2672.65
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

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-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate (CID 172928815) is [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is C=CC(=O)OCC(COc1ccc(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)cc1)OC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC(COC(=O)C=C)OC(=O)C=C)cc3)c3nc(-c4ccc(C#N)cc4)sc23)cc1.

What is the InChIKey of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

The InChIKey is PWPQAMFYFFDEJD-NASFNHMTSA-N. The full InChI is InChI=1S/C55H52N2O19S.C47H36N2O12.C41H30N2O12S/c1-3-46(58)70-30-43(72-47(59)4-2)29-68-39-21-23-41(24-22-39)74-53(62)35-7-11-37(12-8-35)55(64)76-45-26-25-44(48-49(45)77-50(56-48)32-13-17-38(18-14-32)57(65)66)75-54(63)36-9-5-34(6-10-36)52(61)73-40-19-15-33(16-20-40)51(60)71-31-67-27-42-28-69-42;1-4-42(50)56-28-36(59-44(52)6-3)27-55-33-19-15-31(16-20-33)47(54)61-41-24-23-35(60-46(53)30-17-21-34(22-18-30)57-29-58-43(51)5-2)25-32(41)26-48-49-45-39-13-9-7-11-37(39)38-12-8-10-14-40(38)45;1-4-34(44)50-23-31(53-36(46)6-3)22-49-29-15-11-27(12-16-29)40(47)54-32-19-20-33(38-37(32)43-39(56-38)26-9-7-25(21-42)8-10-26)55-41(48)28-13-17-30(18-14-28)51-24-52-35(45)5-2/h3-4,13-26,34-37,42-43H,1-2,5-12,27-31H2;4-26,36H,1-3,27-29H2;4-20,31H,1-3,22-24H2/b;48-26+;.

What are the key properties of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate?

[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate has a molecular weight of 2672.65 g/mol, XLogP of 22.03, 58 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;4-O-[7-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxy-2-(4-nitrophenyl)-1,3-benzothiazol-4-yl] 1-O-[4-(oxiran-2-ylmethoxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;[2-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 172928815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).