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

C28H38N2S4 — CID 59270655

IUPAC2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCCCC)cs4)nc3s2)c1
InChIInChI=1S/C28H38N2S4/c1-3-5-7-9-11-13-15-21-17-23(31-19-21)25-29-27-28(33-25)30-26(34-27)24-18-22(20-32-24)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyHJUZZVANOHTMFZ-UHFFFAOYSA-N
MW530.89 g/mol
LogP11.02
Rot. Bonds16

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

2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59270655) has the molecular formula C28H38N2S4 and a molecular weight of 530.89 g/mol. Its IUPAC name is 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59270655
Molecular FormulaC28H38N2S4
Molecular Weight530.89 g/mol
Exact Mass530.19
IUPAC Name2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCCCC)cs4)nc3s2)c1
InChIInChI=1S/C28H38N2S4/c1-3-5-7-9-11-13-15-21-17-23(31-19-21)25-29-27-28(33-25)30-26(34-27)24-18-22(20-32-24)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyHJUZZVANOHTMFZ-UHFFFAOYSA-N
XLogP11.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 511.02
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(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59270655) is 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCCCC)cs4)nc3s2)c1.
What is the InChIKey of 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is HJUZZVANOHTMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2S4/c1-3-5-7-9-11-13-15-21-17-23(31-19-21)25-29-27-28(33-25)30-26(34-27)24-18-22(20-32-24)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 530.89 g/mol, XLogP of 11.02, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59270655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).