2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane

C130H135N9O30S3 — CID 172918766

About 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane

2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane (PubChem CID 172918766) has the molecular formula C130H135N9O30S3 and a molecular weight of 2399.74 g/mol. Its IUPAC name is 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane.

Molecular Properties

• Compound Name: 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane
• PubChem CID: 172918766
• Molecular Formula: C130H135N9O30S3
• Molecular Weight: 2399.74 g/mol
• Exact Mass: 2397.85
• IUPAC Name: 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(/C=C/C(=O)OCOC(=O)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/Nc3nc4c(ccc5ccccc54)s3)c2)cc1.C=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/C42H31N3O12S.C42H33N3O10S.C34H23N3O8S.12CH4/c1-3-36(46)52-25-54-38(48)21-13-27-9-15-29(16-10-27)40(50)56-32-19-20-34(31(23-32)24-43-45-42-44-33-7-5-6-8-35(33)58-42)57-41(51)30-17-11-28(12-18-30)14-22-39(49)55-26-53-37(47)4-2;1-3-37(46)53-25-51-32-15-10-29(11-16-32)40(48)50-22-21-27-9-19-35(55-41(49)30-12-17-33(18-13-30)52-26-54-38(47)4-2)31(23-27)24-43-45-42-44-39-34-8-6-5-7-28(34)14-20-36(39)56-42;1-3-30(38)42-24-13-9-21(10-14-24)32(40)44-26-17-18-28(45-33(41)22-11-15-25(16-12-22)43-31(39)4-2)23(19-26)20-35-37-34-36-27-7-5-6-8-29(27)46-34;;;;;;;;;;;;/h3-24H,1-2,25-26H2,(H,44,45);3-20,23-24H,1-2,21-22,25-26H2,(H,44,45);3-20H,1-2H2,(H,36,37);12*1H4/b21-13+,22-14+,43-24+;43-24+;35-20+
• InChIKey: JCCIWCOLEZMKRY-UEBPYIRMSA-N
• XLogP: 28.31
• TPSA: 498.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 45
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2399.74
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

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-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane?

The IUPAC name of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane (CID 172918766) is 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane.

What is the SMILES notation for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane?

The canonical SMILES for 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane is C.C.C.C.C.C.C.C.C.C.C.C.C=CC(=O)OCOC(=O)/C=C/c1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(/C=C/C(=O)OCOC(=O)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/Nc3nc4c(ccc5ccccc54)s3)c2)cc1.C=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.

What is the InChIKey of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane?

The InChIKey is JCCIWCOLEZMKRY-UEBPYIRMSA-N. The full InChI is InChI=1S/C42H31N3O12S.C42H33N3O10S.C34H23N3O8S.12CH4/c1-3-36(46)52-25-54-38(48)21-13-27-9-15-29(16-10-27)40(50)56-32-19-20-34(31(23-32)24-43-45-42-44-33-7-5-6-8-35(33)58-42)57-41(51)30-17-11-28(12-18-30)14-22-39(49)55-26-53-37(47)4-2;1-3-37(46)53-25-51-32-15-10-29(11-16-32)40(48)50-22-21-27-9-19-35(55-41(49)30-12-17-33(18-13-30)52-26-54-38(47)4-2)31(23-27)24-43-45-42-44-39-34-8-6-5-7-28(34)14-20-36(39)56-42;1-3-30(38)42-24-13-9-21(10-14-24)32(40)44-26-17-18-28(45-33(41)22-11-15-25(16-12-22)43-31(39)4-2)23(19-26)20-35-37-34-36-27-7-5-6-8-29(27)46-34;;;;;;;;;;;;/h3-24H,1-2,25-26H2,(H,44,45);3-20,23-24H,1-2,21-22,25-26H2,(H,44,45);3-20H,1-2H2,(H,36,37);12*1H4/b21-13+,22-14+,43-24+;43-24+;35-20+;;;;;;;;;;;;.

What are the key properties of 2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane?

2-[3-[(E)-(benzo[e][1,3]benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane has a molecular weight of 2399.74 g/mol, XLogP of 28.31, 45 rotatable bonds, 3 hydrogen bond donors, and 42 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-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]ethyl 4-(prop-2-enoyloxymethoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-oxo-3-(prop-2-enoyloxymethoxy)prop-1-enyl]benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-prop-2-enoyloxybenzoate;methane is sourced from PubChem (CID 172918766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).