[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate

C53H47NO8S — CID 134597427

IUPAC[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate
SMILESCCCc1ccc(CCC(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)CCc5ccc(CCC)cc5)cc4)c(/C=C/c4nc5ccccc5s4)c3)cc2)cc1
InChIInChI=1S/C53H47NO8S/c1-3-7-36-11-15-38(16-12-36)19-33-50(55)59-43-26-21-40(22-27-43)52(57)61-45-30-31-47(42(35-45)25-32-49-54-46-9-5-6-10-48(46)63-49)62-53(58)41-23-28-44(29-24-41)60-51(56)34-20-39-17-13-37(8-4-2)14-18-39/h5-6,9-18,21-32,35H,3-4,7-8,19-20,33-34H2,1-2H3/b32-25+
InChIKeyWKALPQCBVADEIZ-WGPBWIAQSA-N
MW858.03 g/mol
LogP11.89
Rot. Bonds18

About [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate

[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate (PubChem CID 134597427) has the molecular formula C53H47NO8S and a molecular weight of 858.03 g/mol. Its IUPAC name is [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate.

Molecular Properties

Compound Name[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate
PubChem CID134597427
Molecular FormulaC53H47NO8S
Molecular Weight858.03 g/mol
Exact Mass857.30
IUPAC Name[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate
SMILESCCCc1ccc(CCC(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)CCc5ccc(CCC)cc5)cc4)c(/C=C/c4nc5ccccc5s4)c3)cc2)cc1
InChIInChI=1S/C53H47NO8S/c1-3-7-36-11-15-38(16-12-36)19-33-50(55)59-43-26-21-40(22-27-43)52(57)61-45-30-31-47(42(35-45)25-32-49-54-46-9-5-6-10-48(46)63-49)62-53(58)41-23-28-44(29-24-41)60-51(56)34-20-39-17-13-37(8-4-2)14-18-39/h5-6,9-18,21-32,35H,3-4,7-8,19-20,33-34H2,1-2H3/b32-25+
InChIKeyWKALPQCBVADEIZ-WGPBWIAQSA-N
XLogP11.89
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.03
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-(4-propylbenzoyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylbenzoate
CID 134597429
[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
CID 134597392
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6187294
(4-propylphenyl) 4-bromobenzoate
CID 19184745
[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 153412739
naphthalen-2-yl 4-butylbenzoate
CID 532284
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate
CID 122418999
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-ethoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[2-[(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
CID 172945633
[4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate
CID 134359424

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate?
The IUPAC name of [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate (CID 134597427) is [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate.
What is the SMILES notation for [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate?
The canonical SMILES for [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate is CCCc1ccc(CCC(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)CCc5ccc(CCC)cc5)cc4)c(/C=C/c4nc5ccccc5s4)c3)cc2)cc1.
What is the InChIKey of [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate?
The InChIKey is WKALPQCBVADEIZ-WGPBWIAQSA-N. The full InChI is InChI=1S/C53H47NO8S/c1-3-7-36-11-15-38(16-12-36)19-33-50(55)59-43-26-21-40(22-27-43)52(57)61-45-30-31-47(42(35-45)25-32-49-54-46-9-5-6-10-48(46)63-49)62-53(58)41-23-28-44(29-24-41)60-51(56)34-20-39-17-13-37(8-4-2)14-18-39/h5-6,9-18,21-32,35H,3-4,7-8,19-20,33-34H2,1-2H3/b32-25+.
What are the key properties of [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate?
[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate has a molecular weight of 858.03 g/mol, XLogP of 11.89, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate is sourced from PubChem (CID 134597427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).