2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane

C169H260ClN9O46S3 — CID 172921993

About 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane

2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane (PubChem CID 172921993) has the molecular formula C169H260ClN9O46S3 and a molecular weight of 3285.61 g/mol. Its IUPAC name is 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane.

Molecular Properties

• Compound Name: 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane
• PubChem CID: 172921993
• Molecular Formula: C169H260ClN9O46S3
• Molecular Weight: 3285.61 g/mol
• Exact Mass: 3282.71
• IUPAC Name: 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1cc(/C=N/Nc2nc3ccccc3s2)c(OC(=O)c2ccc(OCOC(=O)CC)c(OCOC(=O)C=C)c2)cc1OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)CC)c(OCOC(=O)C=C)c3)c(/C=N/Nc3nc4c(ccc5ccccc54)s3)c2)cc1OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)CC)c(OCOC(=O)C=C)c3)c(/C=N/Nc3nc4ccc(Cl)cc4s3)c2)cc1OCOC(=O)C=C
• InChI: InChI=1S/C50H43N3O16S.C46H40ClN3O16S.C37H33N3O14S.36CH4/c1-5-43(54)65-27-61-38-18-14-33(24-40(38)63-29-67-45(56)7-3)48(58)60-22-21-31-13-17-37(35(23-31)26-51-53-50-52-47-36-12-10-9-11-32(36)16-20-42(47)70-50)69-49(59)34-15-19-39(62-28-66-44(55)6-2)41(25-34)64-30-68-46(57)8-4;1-5-40(51)62-24-58-35-15-10-29(20-37(35)60-26-64-42(53)7-3)44(55)57-18-17-28-9-14-34(31(19-28)23-48-50-46-49-33-13-12-32(47)22-39(33)67-46)66-45(56)30-11-16-36(59-25-63-41(52)6-2)38(21-30)61-27-65-43(54)8-4;1-5-32(41)50-19-46-26-14-13-23(15-28(26)47-20-51-33(42)6-2)36(45)54-27-17-30(49-22-53-35(44)8-4)29(48-21-52-34(43)7-3)16-24(27)18-38-40-37-39-25-11-9-10-12-31(25)55-37;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-20,23-26H,1,3-4,6,21-22,27-30H2,2H3,(H,52,53);5,7-16,19-23H,1,3-4,6,17-18,24-27H2,2H3,(H,49,50);6-18H,2-5,19-22H2,1H3,(H,39,40);36*1H4/b51-26+;48-23+;38-18+
• InChIKey: QBBLCDFGCLKSCQ-PPGIRQQBSA-N
• XLogP: 43.85
• TPSA: 669.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 58
• Rotatable Bonds: 71
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3285.61
LogP ≤ 5	43.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	58

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

The IUPAC name of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane (CID 172921993) is 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane.

What is the SMILES notation for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

The canonical SMILES for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOc1cc(/C=N/Nc2nc3ccccc3s2)c(OC(=O)c2ccc(OCOC(=O)CC)c(OCOC(=O)C=C)c2)cc1OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)CC)c(OCOC(=O)C=C)c3)c(/C=N/Nc3nc4c(ccc5ccccc54)s3)c2)cc1OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCOC(=O)CC)c(OCOC(=O)C=C)c3)c(/C=N/Nc3nc4ccc(Cl)cc4s3)c2)cc1OCOC(=O)C=C.

What is the InChIKey of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

The InChIKey is QBBLCDFGCLKSCQ-PPGIRQQBSA-N. The full InChI is InChI=1S/C50H43N3O16S.C46H40ClN3O16S.C37H33N3O14S.36CH4/c1-5-43(54)65-27-61-38-18-14-33(24-40(38)63-29-67-45(56)7-3)48(58)60-22-21-31-13-17-37(35(23-31)26-51-53-50-52-47-36-12-10-9-11-32(36)16-20-42(47)70-50)69-49(59)34-15-19-39(62-28-66-44(55)6-2)41(25-34)64-30-68-46(57)8-4;1-5-40(51)62-24-58-35-15-10-29(20-37(35)60-26-64-42(53)7-3)44(55)57-18-17-28-9-14-34(31(19-28)23-48-50-46-49-33-13-12-32(47)22-39(33)67-46)66-45(56)30-11-16-36(59-25-63-41(52)6-2)38(21-30)61-27-65-43(54)8-4;1-5-32(41)50-19-46-26-14-13-23(15-28(26)47-20-51-33(42)6-2)36(45)54-27-17-30(49-22-53-35(44)8-4)29(48-21-52-34(43)7-3)16-24(27)18-38-40-37-39-25-11-9-10-12-31(25)55-37;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5,7-20,23-26H,1,3-4,6,21-22,27-30H2,2H3,(H,52,53);5,7-16,19-23H,1,3-4,6,17-18,24-27H2,2H3,(H,49,50);6-18H,2-5,19-22H2,1H3,(H,39,40);36*1H4/b51-26+;48-23+;38-18+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane has a molecular weight of 3285.61 g/mol, XLogP of 43.85, 71 rotatable bonds, 3 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4,5-bis(prop-2-enoyloxymethoxy)phenyl] 4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoate;2-[3-[(E)-[(6-chloro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[4-(propanoyloxymethoxy)-3-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane is sourced from PubChem (CID 172921993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).