[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate

C52H45N3O16S — CID 142383977

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 142383977) has the molecular formula C52H45N3O16S and a molecular weight of 1000.00 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 142383977
• Molecular Formula: C52H45N3O16S
• Molecular Weight: 1000.00 g/mol
• Exact Mass: 999.25
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate
• SMILES: C=CC(=O)OCC(COC(=O)/C=C/C1=CCC(C(=O)Oc2ccc(OC(=O)c3ccc(/C=C/C(=O)OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)C=C1)OC(=O)C=C
• InChI: InChI=1S/C52H45N3O16S/c1-5-44(56)64-29-39(68-46(58)7-3)31-66-48(60)25-17-33-13-19-35(20-14-33)50(62)70-38-23-24-42(37(27-38)28-53-55-52-54-41-11-9-10-12-43(41)72-52)71-51(63)36-21-15-34(16-22-36)18-26-49(61)67-32-40(69-47(59)8-4)30-65-45(57)6-2/h5-19,21-28,35,39-40H,1-4,20,29-32H2,(H,54,55)/b25-17+,26-18+,53-28+
• InChIKey: PUHRFXDZIPUSCJ-WJHATCBPSA-N
• XLogP: 6.68
• TPSA: 247.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.00
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate (CID 142383977) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate is C=CC(=O)OCC(COC(=O)/C=C/C1=CCC(C(=O)Oc2ccc(OC(=O)c3ccc(/C=C/C(=O)OCC(COC(=O)C=C)OC(=O)C=C)cc3)c(/C=N/Nc3nc4ccccc4s3)c2)C=C1)OC(=O)C=C.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate?

The InChIKey is PUHRFXDZIPUSCJ-WJHATCBPSA-N. The full InChI is InChI=1S/C52H45N3O16S/c1-5-44(56)64-29-39(68-46(58)7-3)31-66-48(60)25-17-33-13-19-35(20-14-33)50(62)70-38-23-24-42(37(27-38)28-53-55-52-54-41-11-9-10-12-43(41)72-52)71-51(63)36-21-15-34(16-22-36)18-26-49(61)67-32-40(69-47(59)8-4)30-65-45(57)6-2/h5-19,21-28,35,39-40H,1-4,20,29-32H2,(H,54,55)/b25-17+,26-18+,53-28+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 1000.00 g/mol, XLogP of 6.68, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carbonyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 142383977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).