[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane

C117H151N5O33S — CID 172937152

About [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane

[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane (PubChem CID 172937152) has the molecular formula C117H151N5O33S and a molecular weight of 2187.56 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane
• PubChem CID: 172937152
• Molecular Formula: C117H151N5O33S
• Molecular Weight: 2187.56 g/mol
• Exact Mass: 2186.00
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 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=CC(=O)OCOc1ccc(C(=O)Oc2cc(C)c(OC(=O)c3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N/N(C(=O)C=C)c3nc4ccccc4s3)c2)cc1OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC4(C)COC4)c(OCOCC4(C)COC4)c3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1OCOC(=O)C=C
• InChI: InChI=1S/C53H48N2O16.C48H39N3O17S.16CH4/c1-5-47(56)67-31-64-43-18-15-34(22-46(43)65-32-68-48(57)6-2)50(58)70-37-17-20-42(36(21-37)24-54-55-49-40-13-9-7-11-38(40)39-12-8-10-14-41(39)49)71-51(59)35-16-19-44(66-33-69-53(4)28-61-29-53)45(23-35)63-30-62-27-52(3)25-60-26-52;1-7-40(52)51(48-50-34-14-12-13-15-39(34)69-48)49-24-32-21-33(67-46(57)30-16-18-35(59-25-63-41(53)8-2)37(22-30)61-27-65-43(55)10-4)20-29(6)45(32)68-47(58)31-17-19-36(60-26-64-42(54)9-3)38(23-31)62-28-66-44(56)11-5;;;;;;;;;;;;;;;;/h5-24H,1-2,25-33H2,3-4H3;7-24H,1-5,25-28H2,6H3;16*1H4/b54-24+;49-24+
• InChIKey: KMDKBQPFANUKHT-XKZRYMNYSA-N
• XLogP: 24.67
• TPSA: 444.04 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 47
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2187.56
LogP ≤ 5	24.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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 [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane (CID 172937152) is [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 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=CC(=O)OCOc1ccc(C(=O)Oc2cc(C)c(OC(=O)c3ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c3)c(/C=N/N(C(=O)C=C)c3nc4ccccc4s3)c2)cc1OCOC(=O)C=C.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC4(C)COC4)c(OCOCC4(C)COC4)c3)c(/C=N/N=C3c4ccccc4-c4ccccc43)c2)cc1OCOC(=O)C=C.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

The InChIKey is KMDKBQPFANUKHT-XKZRYMNYSA-N. The full InChI is InChI=1S/C53H48N2O16.C48H39N3O17S.16CH4/c1-5-47(56)67-31-64-43-18-15-34(22-46(43)65-32-68-48(57)6-2)50(58)70-37-17-20-42(36(21-37)24-54-55-49-40-13-9-7-11-38(40)39-12-8-10-14-41(39)49)71-51(59)35-16-19-44(66-33-69-53(4)28-61-29-53)45(23-35)63-30-62-27-52(3)25-60-26-52;1-7-40(52)51(48-50-34-14-12-13-15-39(34)69-48)49-24-32-21-33(67-46(57)30-16-18-35(59-25-63-41(53)8-2)37(22-30)61-27-65-43(55)10-4)20-29(6)45(32)68-47(58)31-17-19-36(60-26-64-42(54)9-3)38(23-31)62-28-66-44(56)11-5;;;;;;;;;;;;;;;;/h5-24H,1-2,25-33H2,3-4H3;7-24H,1-5,25-28H2,6H3;16*1H4/b54-24+;49-24+;;;;;;;;;;;;;;;;.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane?

[3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane has a molecular weight of 2187.56 g/mol, XLogP of 24.67, 47 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(prop-2-enoyl)hydrazinylidene]methyl]-4-[3,4-bis(prop-2-enoyloxymethoxy)benzoyl]oxy-5-methylphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[3-[(3-methyloxetan-3-yl)methoxymethoxy]-4-[(3-methyloxetan-3-yl)oxymethoxy]benzoyl]oxyphenyl] 3,4-bis(prop-2-enoyloxymethoxy)benzoate;methane is sourced from PubChem (CID 172937152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).