4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid

C49H36N4O3S3 — CID 24814522

IUPAC4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1
InChIInChI=1S/C49H36N4O3S3/c54-49(55)14-7-31-56-42-32-38(27-21-35(42)22-30-48-52-41-10-3-6-13-45(41)59-48)53(36-23-15-33(16-24-36)19-28-46-50-39-8-1-4-11-43(39)57-46)37-25-17-34(18-26-37)20-29-47-51-40-9-2-5-12-44(40)58-47/h1-6,8-13,15-30,32H,7,14,31H2,(H,54,55)/b28-19+,29-20+,30-22+
InChIKeyIWZHMJAIHLFQJX-TVJHXCBNSA-N
MW825.05 g/mol
LogP13.74
Rot. Bonds14

About 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid

4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid (PubChem CID 24814522) has the molecular formula C49H36N4O3S3 and a molecular weight of 825.05 g/mol. Its IUPAC name is 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
PubChem CID24814522
Molecular FormulaC49H36N4O3S3
Molecular Weight825.05 g/mol
Exact Mass824.19
IUPAC Name4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1
InChIInChI=1S/C49H36N4O3S3/c54-49(55)14-7-31-56-42-32-38(27-21-35(42)22-30-48-52-41-10-3-6-13-45(41)59-48)53(36-23-15-33(16-24-36)19-28-46-50-39-8-1-4-11-43(39)57-46)37-25-17-34(18-26-37)20-29-47-51-40-9-2-5-12-44(40)58-47/h1-6,8-13,15-30,32H,7,14,31H2,(H,54,55)/b28-19+,29-20+,30-22+
InChIKeyIWZHMJAIHLFQJX-TVJHXCBNSA-N
XLogP13.74
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid 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-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
4-[[3-[2-(1,3-benzothiazol-2-yl)ethenyl]benzoyl]amino]butanoic acid
CID 54330043
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
CID 142470377
chloroform;N,N-diphenyl-4-[(E)-2-[2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]ethenyl]aniline
CID 139044492
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 3943071
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
(Z)-2-cyano-3-[2-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 177385362
6-[2,6-dimethoxy-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]hexanoic acid
CID 25192213

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid (CID 24814522) is 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid is O=C(O)CCCOc1cc(N(c2ccc(/C=C/c3nc4ccccc4s3)cc2)c2ccc(/C=C/c3nc4ccccc4s3)cc2)ccc1/C=C/c1nc2ccccc2s1.
What is the InChIKey of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid?
The InChIKey is IWZHMJAIHLFQJX-TVJHXCBNSA-N. The full InChI is InChI=1S/C49H36N4O3S3/c54-49(55)14-7-31-56-42-32-38(27-21-35(42)22-30-48-52-41-10-3-6-13-45(41)59-48)53(36-23-15-33(16-24-36)19-28-46-50-39-8-1-4-11-43(39)57-46)37-25-17-34(18-26-37)20-29-47-51-40-9-2-5-12-44(40)58-47/h1-6,8-13,15-30,32H,7,14,31H2,(H,54,55)/b28-19+,29-20+,30-22+.
What are the key properties of 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid?
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid has a molecular weight of 825.05 g/mol, XLogP of 13.74, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid is sourced from PubChem (CID 24814522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).