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

C24H30N2S4 — CID 59270683

IUPAC2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCc1ccsc1-c1nc2sc(-c3sccc3CCCCCC)nc2s1
InChIInChI=1S/C24H30N2S4/c1-3-5-7-9-11-17-13-15-27-19(17)21-25-23-24(29-21)26-22(30-23)20-18(14-16-28-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyPVMMFAPYYLAKPU-UHFFFAOYSA-N
MW474.79 g/mol
LogP9.46
Rot. Bonds12

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

2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59270683) has the molecular formula C24H30N2S4 and a molecular weight of 474.79 g/mol. Its IUPAC name is 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59270683
Molecular FormulaC24H30N2S4
Molecular Weight474.79 g/mol
Exact Mass474.13
IUPAC Name2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCc1ccsc1-c1nc2sc(-c3sccc3CCCCCC)nc2s1
InChIInChI=1S/C24H30N2S4/c1-3-5-7-9-11-17-13-15-27-19(17)21-25-23-24(29-21)26-22(30-23)20-18(14-16-28-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyPVMMFAPYYLAKPU-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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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59270683) is 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCc1ccsc1-c1nc2sc(-c3sccc3CCCCCC)nc2s1.
What is the InChIKey of 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is PVMMFAPYYLAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2S4/c1-3-5-7-9-11-17-13-15-27-19(17)21-25-23-24(29-21)26-22(30-23)20-18(14-16-28-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of 2,5-bis(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(3-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(3-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59270683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).