6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole

C42H38N4S4 — CID 59171825

IUPAC6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCCCCCc1ccc(/C=C/c2nc3cc4sc(-c5nc6cc7sc(/C=C/c8ccc(CCCCC)cc8)nc7cc6s5)nc4cc3s2)cc1
InChIInChI=1S/C42H38N4S4/c1-3-5-7-9-27-11-15-29(16-12-27)19-21-39-43-31-23-37-33(25-35(31)47-39)45-41(49-37)42-46-34-26-36-32(24-38(34)50-42)44-40(48-36)22-20-30-17-13-28(14-18-30)10-8-6-4-2/h11-26H,3-10H2,1-2H3/b21-19+,22-20+
InChIKeyXAPAJQPGIPJGMO-FLFKKZLDSA-N
MW727.06 g/mol
LogP13.60
Rot. Bonds13

About 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole

6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole (PubChem CID 59171825) has the molecular formula C42H38N4S4 and a molecular weight of 727.06 g/mol. Its IUPAC name is 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole.

Molecular Properties

Compound Name6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
PubChem CID59171825
Molecular FormulaC42H38N4S4
Molecular Weight727.06 g/mol
Exact Mass726.20
IUPAC Name6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCCCCCc1ccc(/C=C/c2nc3cc4sc(-c5nc6cc7sc(/C=C/c8ccc(CCCCC)cc8)nc7cc6s5)nc4cc3s2)cc1
InChIInChI=1S/C42H38N4S4/c1-3-5-7-9-27-11-15-29(16-12-27)19-21-39-43-31-23-37-33(25-35(31)47-39)45-41(49-37)42-46-34-26-36-32(24-38(34)50-42)44-40(48-36)22-20-30-17-13-28(14-18-30)10-8-6-4-2/h11-26H,3-10H2,1-2H3/b21-19+,22-20+
InChIKeyXAPAJQPGIPJGMO-FLFKKZLDSA-N
XLogP13.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.06
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole with MolForge

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Related Compounds

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CID 89302627
2-[(E)-2-(4-hexylphenyl)ethenyl]-5-[2-[(E)-2-(4-hexylphenyl)ethenyl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophene
CID 102441712
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
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1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
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CID 72543276
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
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4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
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2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The IUPAC name of 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole (CID 59171825) is 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole.
What is the SMILES notation for 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The canonical SMILES for 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole is CCCCCc1ccc(/C=C/c2nc3cc4sc(-c5nc6cc7sc(/C=C/c8ccc(CCCCC)cc8)nc7cc6s5)nc4cc3s2)cc1.
What is the InChIKey of 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The InChIKey is XAPAJQPGIPJGMO-FLFKKZLDSA-N. The full InChI is InChI=1S/C42H38N4S4/c1-3-5-7-9-27-11-15-29(16-12-27)19-21-39-43-31-23-37-33(25-35(31)47-39)45-41(49-37)42-46-34-26-36-32(24-38(34)50-42)44-40(48-36)22-20-30-17-13-28(14-18-30)10-8-6-4-2/h11-26H,3-10H2,1-2H3/b21-19+,22-20+.
What are the key properties of 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole has a molecular weight of 727.06 g/mol, XLogP of 13.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-pentylphenyl)ethenyl]-2-[6-[(E)-2-(4-pentylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole is sourced from PubChem (CID 59171825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).