[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate

C147H135N9O43S3 — CID 172940961

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate (PubChem CID 172940961) has the molecular formula C147H135N9O43S3 and a molecular weight of 2811.92 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate
• PubChem CID: 172940961
• Molecular Formula: C147H135N9O43S3
• Molecular Weight: 2811.92 g/mol
• Exact Mass: 2809.78
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate
• SMILES: C=CC(=O)OCCCCCOC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCCOC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCCOC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)CCOC(=O)C=C
• InChI: InChI=1S/C54H49N3O15S.C48H45N3O15S.C45H41N3O13S/c1-4-47(58)64-29-10-7-11-30-65-50(72-49(60)6-3)34-67-41-21-15-39(16-22-41)53(63)71-45-27-14-36(32-40(45)33-55-57-54-56-44-12-8-9-13-46(44)73-54)28-31-66-51(61)37-19-25-43(26-20-37)70-52(62)38-17-23-42(24-18-38)68-35-69-48(59)5-2;1-4-41(52)58-25-10-7-11-26-60-45(66-44(55)24-27-59-42(53)5-2)30-61-35-18-14-33(15-19-35)47(57)65-39-23-22-37(28-34(39)29-49-51-48-50-38-12-8-9-13-40(38)67-48)64-46(56)32-16-20-36(21-17-32)62-31-63-43(54)6-3;1-4-39(49)54-24-10-7-11-25-55-42(61-41(51)6-3)28-56-33-18-14-31(15-19-33)44(53)60-37-23-22-35(26-32(37)27-46-48-45-47-36-12-8-9-13-38(36)62-45)59-43(52)30-16-20-34(21-17-30)57-29-58-40(50)5-2/h4-6,8-9,12-27,32-33,50H,1-3,7,10-11,28-31,34-35H2,(H,56,57);4-6,8-9,12-23,28-29,45H,1-3,7,10-11,24-27,30-31H2,(H,50,51);4-6,8-9,12-23,26-27,42H,1-3,7,10-11,24-25,28-29H2,(H,47,48)/b55-33+;49-29+;46-27+
• InChIKey: PXVHYHOIBZEBKD-FMBGFQCFSA-N
• XLogP: 24.12
• TPSA: 642.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 55
• Rotatable Bonds: 79
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2811.92
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	55

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-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate (CID 172940961) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate is C=CC(=O)OCCCCCOC(COc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C=C)cc4)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCCOC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)C=C.C=CC(=O)OCCCCCOC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)cc2/C=N/Nc2nc3ccccc3s2)cc1)OC(=O)CCOC(=O)C=C.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

The InChIKey is PXVHYHOIBZEBKD-FMBGFQCFSA-N. The full InChI is InChI=1S/C54H49N3O15S.C48H45N3O15S.C45H41N3O13S/c1-4-47(58)64-29-10-7-11-30-65-50(72-49(60)6-3)34-67-41-21-15-39(16-22-41)53(63)71-45-27-14-36(32-40(45)33-55-57-54-56-44-12-8-9-13-46(44)73-54)28-31-66-51(61)37-19-25-43(26-20-37)70-52(62)38-17-23-42(24-18-38)68-35-69-48(59)5-2;1-4-41(52)58-25-10-7-11-26-60-45(66-44(55)24-27-59-42(53)5-2)30-61-35-18-14-33(15-19-35)47(57)65-39-23-22-37(28-34(39)29-49-51-48-50-38-12-8-9-13-40(38)67-48)64-46(56)32-16-20-36(21-17-32)62-31-63-43(54)6-3;1-4-39(49)54-24-10-7-11-25-55-42(61-41(51)6-3)28-56-33-18-14-31(15-19-33)44(53)60-37-23-22-35(26-32(37)27-46-48-45-47-36-12-8-9-13-38(36)62-45)59-43(52)30-16-20-34(21-17-30)57-29-58-40(50)5-2/h4-6,8-9,12-27,32-33,50H,1-3,7,10-11,28-31,34-35H2,(H,56,57);4-6,8-9,12-23,28-29,45H,1-3,7,10-11,24-27,30-31H2,(H,50,51);4-6,8-9,12-23,26-27,42H,1-3,7,10-11,24-25,28-29H2,(H,47,48)/b55-33+;49-29+;46-27+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate has a molecular weight of 2811.92 g/mol, XLogP of 24.12, 79 rotatable bonds, 3 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-(5-prop-2-enoyloxypentoxy)-2-(3-prop-2-enoyloxypropanoyloxy)ethoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-[2-prop-2-enoyloxy-2-(5-prop-2-enoyloxypentoxy)ethoxy]benzoate is sourced from PubChem (CID 172940961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).