[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane

C80H82N10O14S — CID 172923302

About [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane (PubChem CID 172923302) has the molecular formula C80H82N10O14S and a molecular weight of 1439.66 g/mol. Its IUPAC name is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane.

Molecular Properties

• Compound Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane
• PubChem CID: 172923302
• Molecular Formula: C80H82N10O14S
• Molecular Weight: 1439.66 g/mol
• Exact Mass: 1438.57
• IUPAC Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane
• SMILES: C.C.C.C.C=CC(=O)OCCCCC(=O)Oc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(N(CC)CC)cc4)c4ccccc34)cc2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/C40H39N7O4.C36H27N3O10S.4CH4/c1-4-39(48)50-28-10-9-13-40(49)51-34-24-20-32(21-25-34)42-41-29-14-16-30(17-15-29)43-45-37-26-27-38(36-12-8-7-11-35(36)37)46-44-31-18-22-33(23-19-31)47(5-2)6-3;1-3-32(40)46-21-44-26-13-9-23(10-14-26)34(42)48-28-17-18-30(25(19-28)20-37-39-36-38-29-7-5-6-8-31(29)50-36)49-35(43)24-11-15-27(16-12-24)45-22-47-33(41)4-2;;;;/h4,7-8,11-12,14-27H,1,5-6,9-10,13,28H2,2-3H3;3-20H,1-2,21-22H2,(H,38,39);4*1H4/b42-41+,45-43+,46-44+;37-20+
• InChIKey: MCFXYIFBMYMQFY-BDRLAMCCSA-N
• XLogP: 20.59
• TPSA: 290.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.66
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane?

The IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane (CID 172923302) is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane.

What is the SMILES notation for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane?

The canonical SMILES for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane is C.C.C.C.C=CC(=O)OCCCCC(=O)Oc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(N(CC)CC)cc4)c4ccccc34)cc2)cc1.C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.

What is the InChIKey of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane?

The InChIKey is MCFXYIFBMYMQFY-BDRLAMCCSA-N. The full InChI is InChI=1S/C40H39N7O4.C36H27N3O10S.4CH4/c1-4-39(48)50-28-10-9-13-40(49)51-34-24-20-32(21-25-34)42-41-29-14-16-30(17-15-29)43-45-37-26-27-38(36-12-8-7-11-35(36)37)46-44-31-18-22-33(23-19-31)47(5-2)6-3;1-3-32(40)46-21-44-26-13-9-23(10-14-26)34(42)48-28-17-18-30(25(19-28)20-37-39-36-38-29-7-5-6-8-31(29)50-36)49-35(43)24-11-15-27(16-12-24)45-22-47-33(41)4-2;;;;/h4,7-8,11-12,14-27H,1,5-6,9-10,13,28H2,2-3H3;3-20H,1-2,21-22H2,(H,38,39);4*1H4/b42-41+,45-43+,46-44+;37-20+;;;;.

What are the key properties of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane?

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane has a molecular weight of 1439.66 g/mol, XLogP of 20.59, 31 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[[4-[[4-[[4-(diethylamino)phenyl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]phenyl] 5-prop-2-enoyloxypentanoate;methane is sourced from PubChem (CID 172923302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).