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

C24H30N2S4 — CID 59270672

IUPAC2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCC)cs4)nc3s2)c1
InChIInChI=1S/C24H30N2S4/c1-3-5-7-9-11-17-13-19(27-15-17)21-25-23-24(29-21)26-22(30-23)20-14-18(16-28-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyXGRRWNICKUXVOP-UHFFFAOYSA-N
MW474.79 g/mol
LogP9.46
Rot. Bonds12

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

2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59270672) has the molecular formula C24H30N2S4 and a molecular weight of 474.79 g/mol. Its IUPAC name is 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59270672
Molecular FormulaC24H30N2S4
Molecular Weight474.79 g/mol
Exact Mass474.13
IUPAC Name2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCC)cs4)nc3s2)c1
InChIInChI=1S/C24H30N2S4/c1-3-5-7-9-11-17-13-19(27-15-17)21-25-23-24(29-21)26-22(30-23)20-14-18(16-28-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyXGRRWNICKUXVOP-UHFFFAOYSA-N
XLogP9.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 59.46
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

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CID 4009142
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CID 86049710
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CID 5174058
CID 5174058
CID 59270676
CID 59270676
CID 59270683
CID 59270683
CID 59514670
CID 59514670
CID 59514671
CID 59514671
CID 89914290
CID 89914290
CID 140058963
CID 140058963
CID 170274913
CID 170274913
CID 170274921
CID 170274921

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59270672) is 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCC)cs4)nc3s2)c1.
What is the InChIKey of 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is XGRRWNICKUXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S4/c1-3-5-7-9-11-17-13-19(27-15-17)21-25-23-24(29-21)26-22(30-23)20-14-18(16-28-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 474.79 g/mol, XLogP of 9.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59270672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).