[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

C42H41N3O6S — CID 134576850

IUPAC[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESCCCC1=CC=C(C=C1)C2=CC(=C(C=C2)OC(C)/C=C/C3=CC=C(C=C3)OCC(COC(=O)C=C)OC(=O)C=C)/C=N/NC4=NC5=CC=CC=C5S4
InChIInChI=1S/C42H41N3O6S/c1-5-10-30-15-19-32(20-16-30)33-21-24-38(34(25-33)26-43-45-42-44-37-11-8-9-12-39(37)52-42)50-29(4)13-14-31-17-22-35(23-18-31)48-27-36(51-41(47)7-3)28-49-40(46)6-2/h6-9,11-26,29,36H,2-3,5,10,27-28H2,1,4H3,(H,44,45)/b14-13+,43-26+
InChIKeyZCWUCFRXYIHBHT-NCBYVMDOSA-N
MW715.90 g/mol
LogP10.80
Rot. Bonds20

About [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate

[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 134576850) has the molecular formula C42H41N3O6S and a molecular weight of 715.90 g/mol. Its IUPAC name is [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID134576850
Molecular FormulaC42H41N3O6S
Molecular Weight715.90 g/mol
Exact Mass715.27
IUPAC Name[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESCCCC1=CC=C(C=C1)C2=CC(=C(C=C2)OC(C)/C=C/C3=CC=C(C=C3)OCC(COC(=O)C=C)OC(=O)C=C)/C=N/NC4=NC5=CC=CC=C5S4
InChIInChI=1S/C42H41N3O6S/c1-5-10-30-15-19-32(20-16-30)33-21-24-38(34(25-33)26-43-45-42-44-37-11-8-9-12-39(37)52-42)50-29(4)13-14-31-17-22-35(23-18-31)48-27-36(51-41(47)7-3)28-49-40(46)6-2/h6-9,11-26,29,36H,2-3,5,10,27-28H2,1,4H3,(H,44,45)/b14-13+,43-26+
InChIKeyZCWUCFRXYIHBHT-NCBYVMDOSA-N
XLogP10.80
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity1180

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate (CID 134576850) is [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is CCCC1=CC=C(C=C1)C2=CC(=C(C=C2)OC(C)/C=C/C3=CC=C(C=C3)OCC(COC(=O)C=C)OC(=O)C=C)/C=N/NC4=NC5=CC=CC=C5S4.
What is the InChIKey of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is ZCWUCFRXYIHBHT-NCBYVMDOSA-N. The full InChI is InChI=1S/C42H41N3O6S/c1-5-10-30-15-19-32(20-16-30)33-21-24-38(34(25-33)26-43-45-42-44-37-11-8-9-12-39(37)52-42)50-29(4)13-14-31-17-22-35(23-18-31)48-27-36(51-41(47)7-3)28-49-40(46)6-2/h6-9,11-26,29,36H,2-3,5,10,27-28H2,1,4H3,(H,44,45)/b14-13+,43-26+.
What are the key properties of [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate?
[3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 715.90 g/mol, XLogP of 10.80, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-3-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenoxy]but-1-enyl]phenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 134576850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).