2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate

C122H111N11O32S3 — CID 172935422

About 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]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-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate (PubChem CID 172935422) has the molecular formula C122H111N11O32S3 and a molecular weight of 2339.48 g/mol. Its IUPAC name is 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate.

Molecular Properties

• Compound Name: 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate
• PubChem CID: 172935422
• Molecular Formula: C122H111N11O32S3
• Molecular Weight: 2339.48 g/mol
• Exact Mass: 2337.66
• IUPAC Name: 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate
• SMILES: CC1(COCOc2ccc(C(=O)OCCc3ccc(OC(=O)c4ccc(OCOCC5(C)COC5)cc4)c(/C=N/Nc4nc5ccccc5s4)c3)cc2)COC1.O=C(OCCc1ccc(OC(=O)c2ccc(OCOCC3CO3)cc2)c(/C=N/Nc2nc3ccccc3s2)c1)c1ccc(OCOCC2CO2)cc1.O=C(OCCc1ccc(OC(=O)c2ccc(OCOCN3C(=O)C=CC3=O)cc2)c(/C=N/Nc2nc3ccccc3s2)c1)c1ccc(OCOCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C42H33N5O12S.C42H43N3O10S.C38H35N3O10S/c48-36-15-16-37(49)46(36)23-54-25-57-31-10-6-28(7-11-31)40(52)56-20-19-27-5-14-34(30(21-27)22-43-45-42-44-33-3-1-2-4-35(33)60-42)59-41(53)29-8-12-32(13-9-29)58-26-55-24-47-38(50)17-18-39(47)51;1-41(21-48-22-41)25-50-27-53-33-12-8-30(9-13-33)38(46)52-18-17-29-7-16-36(32(19-29)20-43-45-40-44-35-5-3-4-6-37(35)56-40)55-39(47)31-10-14-34(15-11-31)54-28-51-26-42(2)23-49-24-42;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/h1-18,21-22H,19-20,23-26H2,(H,44,45);3-16,19-20H,17-18,21-28H2,1-2H3,(H,44,45);1-14,17-18,31-32H,15-16,19-24H2,(H,40,41)/b43-22+;43-20+;39-18+
• InChIKey: RFFDYMMAYMJJHM-OGGXGZNCSA-N
• XLogP: 17.84
• TPSA: 498.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 44
• Rotatable Bonds: 57
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.48
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	44

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate?

The IUPAC name of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate (CID 172935422) is 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate.

What is the SMILES notation for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate?

The canonical SMILES for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate is CC1(COCOc2ccc(C(=O)OCCc3ccc(OC(=O)c4ccc(OCOCC5(C)COC5)cc4)c(/C=N/Nc4nc5ccccc5s4)c3)cc2)COC1.O=C(OCCc1ccc(OC(=O)c2ccc(OCOCC3CO3)cc2)c(/C=N/Nc2nc3ccccc3s2)c1)c1ccc(OCOCC2CO2)cc1.O=C(OCCc1ccc(OC(=O)c2ccc(OCOCN3C(=O)C=CC3=O)cc2)c(/C=N/Nc2nc3ccccc3s2)c1)c1ccc(OCOCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate?

The InChIKey is RFFDYMMAYMJJHM-OGGXGZNCSA-N. The full InChI is InChI=1S/C42H33N5O12S.C42H43N3O10S.C38H35N3O10S/c48-36-15-16-37(49)46(36)23-54-25-57-31-10-6-28(7-11-31)40(52)56-20-19-27-5-14-34(30(21-27)22-43-45-42-44-33-3-1-2-4-35(33)60-42)59-41(53)29-8-12-32(13-9-29)58-26-55-24-47-38(50)17-18-39(47)51;1-41(21-48-22-41)25-50-27-53-33-12-8-30(9-13-33)38(46)52-18-17-29-7-16-36(32(19-29)20-43-45-40-44-35-5-3-4-6-37(35)56-40)55-39(47)31-10-14-34(15-11-31)54-28-51-26-42(2)23-49-24-42;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/h1-18,21-22H,19-20,23-26H2,(H,44,45);3-16,19-20H,17-18,21-28H2,1-2H3,(H,44,45);1-14,17-18,31-32H,15-16,19-24H2,(H,40,41)/b43-22+;43-20+;39-18+.

What are the key properties of 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]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-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate has a molecular weight of 2339.48 g/mol, XLogP of 17.84, 57 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoyl]oxyphenyl]ethyl 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate;2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(oxiran-2-ylmethoxymethoxy)benzoyl]oxyphenyl]ethyl 4-(oxiran-2-ylmethoxymethoxy)benzoate is sourced from PubChem (CID 172935422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).