[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C110H103N9O15S3 — CID 172972126

About [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 172972126) has the molecular formula C110H103N9O15S3 and a molecular weight of 1887.28 g/mol. Its IUPAC name is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 172972126
• Molecular Formula: C110H103N9O15S3
• Molecular Weight: 1887.28 g/mol
• Exact Mass: 1885.67
• IUPAC Name: [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/N(C)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/2C37H35N3O5S.C36H33N3O5S/c1-4-9-26-12-14-27(15-13-26)29-18-21-33(30(24-29)25-38-40(3)37-39-32-10-6-7-11-34(32)46-37)45-36(42)28-16-19-31(20-17-28)43-22-8-23-44-35(41)5-2;1-3-9-26-12-14-27(15-13-26)32-21-20-31(24-29(32)25-38-40-37-39-33-10-5-6-11-34(33)46-37)45-36(42)28-16-18-30(19-17-28)43-22-7-8-23-44-35(41)4-2;1-3-8-25-11-13-26(14-12-25)31-20-19-30(23-28(31)24-37-39-36-38-32-9-5-6-10-33(32)45-36)44-35(41)27-15-17-29(18-16-27)42-21-7-22-43-34(40)4-2/h5-7,10-21,24-25H,2,4,8-9,22-23H2,1,3H3;4-6,10-21,24-25H,2-3,7-9,22-23H2,1H3,(H,39,40);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,38,39)/b2*38-25+;37-24+
• InChIKey: OSDCAOYJWSFJOK-VKLSVWHOSA-N
• XLogP: 24.65
• TPSA: 288.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 43
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.28
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?

The IUPAC name of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 172972126) is [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

What is the SMILES notation for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?

The canonical SMILES for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)cc2/C=N/N(C)c2nc3ccccc3s2)cc1.

What is the InChIKey of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is OSDCAOYJWSFJOK-VKLSVWHOSA-N. The full InChI is InChI=1S/2C37H35N3O5S.C36H33N3O5S/c1-4-9-26-12-14-27(15-13-26)29-18-21-33(30(24-29)25-38-40(3)37-39-32-10-6-7-11-34(32)46-37)45-36(42)28-16-19-31(20-17-28)43-22-8-23-44-35(41)5-2;1-3-9-26-12-14-27(15-13-26)32-21-20-31(24-29(32)25-38-40-37-39-33-10-5-6-11-34(33)46-37)45-36(42)28-16-18-30(19-17-28)43-22-7-8-23-44-35(41)4-2;1-3-8-25-11-13-26(14-12-25)31-20-19-30(23-28(31)24-37-39-36-38-32-9-5-6-10-33(32)45-36)44-35(41)27-15-17-29(18-16-27)42-21-7-22-43-34(40)4-2/h5-7,10-21,24-25H,2,4,8-9,22-23H2,1,3H3;4-6,10-21,24-25H,2-3,7-9,22-23H2,1H3,(H,39,40);4-6,9-20,23-24H,2-3,7-8,21-22H2,1H3,(H,38,39)/b2*38-25+;37-24+.

What are the key properties of [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?

[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 1887.28 g/mol, XLogP of 24.65, 43 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 172972126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).