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

C42H32N2O2S2 — CID 20727321

IUPAC2-[(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
SMILESCOc1cc(/C=C/c2ccc(/C=C/c3nc4ccccc4s3)cc2)c(OC)cc1/C=C/c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C42H32N2O2S2/c1-45-37-27-34(24-20-30-13-17-32(18-14-30)22-26-42-44-36-8-4-6-10-40(36)48-42)38(46-2)28-33(37)23-19-29-11-15-31(16-12-29)21-25-41-43-35-7-3-5-9-39(35)47-41/h3-28H,1-2H3/b23-19+,24-20+,25-21+,26-22+
InChIKeyFFMSTJWYRORKIR-IQDOJDJLSA-N
MW660.86 g/mol
LogP11.60
Rot. Bonds10

About 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

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 (PubChem CID 20727321) has the molecular formula C42H32N2O2S2 and a molecular weight of 660.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID20727321
Molecular FormulaC42H32N2O2S2
Molecular Weight660.86 g/mol
Exact Mass660.19
IUPAC Name2-[(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
SMILESCOc1cc(/C=C/c2ccc(/C=C/c3nc4ccccc4s3)cc2)c(OC)cc1/C=C/c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C42H32N2O2S2/c1-45-37-27-34(24-20-30-13-17-32(18-14-30)22-26-42-44-36-8-4-6-10-40(36)48-42)38(46-2)28-33(37)23-19-29-11-15-31(16-12-29)21-25-41-43-35-7-3-5-9-39(35)47-41/h3-28H,1-2H3/b23-19+,24-20+,25-21+,26-22+
InChIKeyFFMSTJWYRORKIR-IQDOJDJLSA-N
XLogP11.60
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-(3-methoxy-4-methylsulfanylphenyl)ethenyl]-1,3-benzothiazole
CID 60603984
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 6145747
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5140062
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
2-[(E)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-1,3-benzothiazole
CID 6183540
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[(E)-2-methoxyethenyl]-1,3-benzothiazole
CID 90475649
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/c2ccc(/C=C/c3nc4ccccc4s3)cc2)c(OC)cc1/C=C/c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is FFMSTJWYRORKIR-IQDOJDJLSA-N. The full InChI is InChI=1S/C42H32N2O2S2/c1-45-37-27-34(24-20-30-13-17-32(18-14-30)22-26-42-44-36-8-4-6-10-40(36)48-42)38(46-2)28-33(37)23-19-29-11-15-31(16-12-29)21-25-41-43-35-7-3-5-9-39(35)47-41/h3-28H,1-2H3/b23-19+,24-20+,25-21+,26-22+.
What are the key properties of 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?
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 has a molecular weight of 660.86 g/mol, XLogP of 11.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20727321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).