2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole

C52H84Br2N2S4 — CID 90332337

IUPAC2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3CCCCCCCCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C52H84Br2N2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-41-45(53)57-47(43)49-55-51-52(59-49)56-50(60-51)48-44(42-46(54)58-48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3
InChIKeySAMBODGZZFJMPD-UHFFFAOYSA-N
MW1025.33 g/mol
LogP21.90
Rot. Bonds40

About 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 90332337) has the molecular formula C52H84Br2N2S4 and a molecular weight of 1025.33 g/mol. Its IUPAC name is 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID90332337
Molecular FormulaC52H84Br2N2S4
Molecular Weight1025.33 g/mol
Exact Mass1022.39
IUPAC Name2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3CCCCCCCCCCCCCCCCCCCC)nc2s1
InChIInChI=1S/C52H84Br2N2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-41-45(53)57-47(43)49-55-51-52(59-49)56-50(60-51)48-44(42-46(54)58-48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3
InChIKeySAMBODGZZFJMPD-UHFFFAOYSA-N
XLogP21.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.33
LogP ≤ 521.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
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CID 122229494
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 121274368
1,4-bis[2-[5-(5-bromo-3-dodecylthiophen-2-yl)-3-dodecylthiophen-2-yl]-4-dodecyl-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118457101
5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
CID 102283731
5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 70806610
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 141270386
2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 102360479
5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole
CID 102054987
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
CID 171591076

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 90332337) is 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCCCCCCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3CCCCCCCCCCCCCCCCCCCC)nc2s1.
What is the InChIKey of 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is SAMBODGZZFJMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84Br2N2S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-41-45(53)57-47(43)49-55-51-52(59-49)56-50(60-51)48-44(42-46(54)58-48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3.
What are the key properties of 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 1025.33 g/mol, XLogP of 21.90, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 90332337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).