2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate

C154H136N12O38S4 — CID 172974840

About 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate

2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 172974840) has the molecular formula C154H136N12O38S4 and a molecular weight of 2891.10 g/mol. Its IUPAC name is 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 172974840
• Molecular Formula: C154H136N12O38S4
• Molecular Weight: 2891.10 g/mol
• Exact Mass: 2888.80
• IUPAC Name: 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=C(C)C(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CCOCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOCC=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.O=C(OCCc1ccc(OC(=O)c2ccc(OCOCC3CO3)cc2)c(/C=N/Nc2nc3ccccc3s2)c1)c1ccc(OCOCC2CO2)cc1
• InChI: InChI=1S/C40H35N3O10S.C38H35N3O10S.C38H31N3O10S.C38H35N3O8S/c1-25(2)36(44)51-23-49-31-14-10-28(11-15-31)38(46)48-20-19-27-9-18-34(30(21-27)22-41-43-40-42-33-7-5-6-8-35(33)54-40)53-39(47)29-12-16-32(17-13-29)50-24-52-37(45)26(3)4;42-36(26-6-10-29(11-7-26)49-23-44-19-31-21-47-31)46-16-15-25-5-14-34(28(17-25)18-39-41-38-40-33-3-1-2-4-35(33)52-38)51-37(43)27-8-12-30(13-9-27)50-24-45-20-32-22-48-32;1-3-34(42)49-23-47-29-14-10-26(11-15-29)36(44)46-20-19-25-9-18-32(28(21-25)22-39-41-38-40-31-7-5-6-8-33(31)52-38)51-37(45)27-12-16-30(17-13-27)48-24-50-35(43)4-2;1-3-20-44-25-47-31-14-10-28(11-15-31)36(42)46-22-19-27-9-18-34(49-37(43)29-12-16-32(17-13-29)48-26-45-21-4-2)30(23-27)24-39-41-38-40-33-7-5-6-8-35(33)50-38/h5-18,21-22H,1,3,19-20,23-24H2,2,4H3,(H,42,43);1-14,17-18,31-32H,15-16,19-24H2,(H,40,41);3-18,21-22H,1-2,19-20,23-24H2,(H,40,41);3-18,23-24H,1-2,19-22,25-26H2,(H,40,41)/b41-22+;39-18+;39-22+;39-24+
• InChIKey: BMRQWBJOIJZLAU-MZJCIMILSA-N
• XLogP: 27.07
• TPSA: 600.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 54
• Rotatable Bonds: 72
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2891.10
LogP ≤ 5	27.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	54

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate (CID 172974840) is 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CCOCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOCC=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.O=C(OCCc1ccc(OC(=O)c2ccc(OCOCC3CO3)cc2)c(/C=N/Nc2nc3ccccc3s2)c1)c1ccc(OCOCC2CO2)cc1.

What is the InChIKey of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is BMRQWBJOIJZLAU-MZJCIMILSA-N. The full InChI is InChI=1S/C40H35N3O10S.C38H35N3O10S.C38H31N3O10S.C38H35N3O8S/c1-25(2)36(44)51-23-49-31-14-10-28(11-15-31)38(46)48-20-19-27-9-18-34(30(21-27)22-41-43-40-42-33-7-5-6-8-35(33)54-40)53-39(47)29-12-16-32(17-13-29)50-24-52-37(45)26(3)4;42-36(26-6-10-29(11-7-26)49-23-44-19-31-21-47-31)46-16-15-25-5-14-34(28(17-25)18-39-41-38-40-33-3-1-2-4-35(33)52-38)51-37(43)27-8-12-30(13-9-27)50-24-45-20-32-22-48-32;1-3-34(42)49-23-47-29-14-10-26(11-15-29)36(44)46-20-19-25-9-18-32(28(21-25)22-39-41-38-40-31-7-5-6-8-33(31)52-38)51-37(45)27-12-16-30(17-13-27)48-24-50-35(43)4-2;1-3-20-44-25-47-31-14-10-28(11-15-31)36(42)46-22-19-27-9-18-34(49-37(43)29-12-16-32(17-13-29)48-26-45-21-4-2)30(23-27)24-39-41-38-40-33-7-5-6-8-35(33)50-38/h5-18,21-22H,1,3,19-20,23-24H2,2,4H3,(H,42,43);1-14,17-18,31-32H,15-16,19-24H2,(H,40,41);3-18,21-22H,1-2,19-20,23-24H2,(H,40,41);3-18,23-24H,1-2,19-22,25-26H2,(H,40,41)/b41-22+;39-18+;39-22+;39-24+.

What are the key properties of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate?

2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 2891.10 g/mol, XLogP of 27.07, 72 rotatable bonds, 4 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(2-methylprop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoxymethoxy)benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 172974840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).