[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

C183H191N7O48S3 — CID 172952126

About [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate

[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 172952126) has the molecular formula C183H191N7O48S3 and a molecular weight of 3352.74 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 172952126
• Molecular Formula: C183H191N7O48S3
• Molecular Weight: 3352.74 g/mol
• Exact Mass: 3350.19
• IUPAC Name: [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C(=O)OCOC(=O)C=C)cc5)CC4)c4sc(-c5ccc([N+](=O)[O-])cc5)nc34)CC2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3sc(/C=C/c4ccc(C)cc4)nc23)cc1
• InChI: InChI=1S/C51H44N2O18S.C42H30N2O10.C38H29NO10S.C36H24N2O10S.16CH4/c1-3-41(54)64-27-66-46(56)30-15-21-37(22-16-30)68-48(58)32-5-9-34(10-6-32)50(60)70-39-25-26-40(44-43(39)52-45(72-44)29-13-19-36(20-14-29)53(62)63)71-51(61)35-11-7-33(8-12-35)49(59)69-38-23-17-31(18-24-38)47(57)67-28-65-42(55)4-2;1-3-38(45)51-25-49-30-17-13-27(14-18-30)41(47)53-32-21-22-37(54-42(48)28-15-19-31(20-16-28)50-26-52-39(46)4-2)29(23-32)24-43-44-40-35-11-7-5-9-33(35)34-10-6-8-12-36(34)40;1-4-33(40)46-22-44-28-15-11-26(12-16-28)37(42)48-30-19-20-31(36-35(30)39-32(50-36)21-10-25-8-6-24(3)7-9-25)49-38(43)27-13-17-29(18-14-27)45-23-47-34(41)5-2;1-3-30(39)45-20-43-26-13-9-24(10-14-26)35(41)47-28-17-18-29(33-32(28)38-34(49-33)23-7-5-22(19-37)6-8-23)48-36(42)25-11-15-27(16-12-25)44-21-46-31(40)4-2;;;;;;;;;;;;;;;;/h3-4,13-26,32-35H,1-2,5-12,27-28H2;3-24H,1-2,25-26H2;4-21H,1-2,22-23H2,3H3;3-18H,1-2,20-21H2;16*1H4/b;43-24+;21-10+
• InChIKey: WIMMXDJBGOCLDY-AZGGJYEHSA-N
• XLogP: 39.23
• TPSA: 711.70 Ų
• H-Bond Acceptors: 57
• Rotatable Bonds: 59
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3352.74
LogP ≤ 5	39.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'nitro_group', '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-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 172952126) is [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate.

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

The canonical SMILES for [2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)c1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(C(=O)OCOC(=O)C=C)cc5)CC4)c4sc(-c5ccc([N+](=O)[O-])cc5)nc34)CC2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c3sc(/C=C/c4ccc(C)cc4)nc23)cc1.

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

The InChIKey is WIMMXDJBGOCLDY-AZGGJYEHSA-N. The full InChI is InChI=1S/C51H44N2O18S.C42H30N2O10.C38H29NO10S.C36H24N2O10S.16CH4/c1-3-41(54)64-27-66-46(56)30-15-21-37(22-16-30)68-48(58)32-5-9-34(10-6-32)50(60)70-39-25-26-40(44-43(39)52-45(72-44)29-13-19-36(20-14-29)53(62)63)71-51(61)35-11-7-33(8-12-35)49(59)69-38-23-17-31(18-24-38)47(57)67-28-65-42(55)4-2;1-3-38(45)51-25-49-30-17-13-27(14-18-30)41(47)53-32-21-22-37(54-42(48)28-15-19-31(20-16-28)50-26-52-39(46)4-2)29(23-32)24-43-44-40-35-11-7-5-9-33(35)34-10-6-8-12-36(34)40;1-4-33(40)46-22-44-28-15-11-26(12-16-28)37(42)48-30-19-20-31(36-35(30)39-32(50-36)21-10-25-8-6-24(3)7-9-25)49-38(43)27-13-17-29(18-14-27)45-23-47-34(41)5-2;1-3-30(39)45-20-43-26-13-9-24(10-14-26)35(41)47-28-17-18-29(33-32(28)38-34(49-33)23-7-5-22(19-37)6-8-23)48-36(42)25-11-15-27(16-12-25)44-21-46-31(40)4-2;;;;;;;;;;;;;;;;/h3-4,13-26,32-35H,1-2,5-12,27-28H2;3-24H,1-2,25-26H2;4-21H,1-2,22-23H2,3H3;3-18H,1-2,20-21H2;16*1H4/b;43-24+;21-10+;;;;;;;;;;;;;;;;;.

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

[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 3352.74 g/mol, XLogP of 39.23, 59 rotatable bonds, 0 hydrogen bond donors, and 57 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-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-[(E)-2-(4-methylphenyl)ethenyl]-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;4-O-[2-(4-nitrophenyl)-7-[4-[4-(prop-2-enoyloxymethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(prop-2-enoyloxymethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 172952126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).