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

C26H34N2S4 — CID 59270671

IUPAC2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCc1ccsc1-c1nc2sc(-c3sccc3CCCCCCC)nc2s1
InChIInChI=1S/C26H34N2S4/c1-3-5-7-9-11-13-19-15-17-29-21(19)23-27-25-26(31-23)28-24(32-25)22-20(16-18-30-22)14-12-10-8-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyJZDZHJOCRNJCGY-UHFFFAOYSA-N
MW502.84 g/mol
LogP10.24
Rot. Bonds14

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

2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59270671) has the molecular formula C26H34N2S4 and a molecular weight of 502.84 g/mol. Its IUPAC name is 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59270671
Molecular FormulaC26H34N2S4
Molecular Weight502.84 g/mol
Exact Mass502.16
IUPAC Name2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCc1ccsc1-c1nc2sc(-c3sccc3CCCCCCC)nc2s1
InChIInChI=1S/C26H34N2S4/c1-3-5-7-9-11-13-19-15-17-29-21(19)23-27-25-26(31-23)28-24(32-25)22-20(16-18-30-22)14-12-10-8-6-4-2/h15-18H,3-14H2,1-2H3
InChIKeyJZDZHJOCRNJCGY-UHFFFAOYSA-N
XLogP10.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 510.24
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-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59270671) is 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCc1ccsc1-c1nc2sc(-c3sccc3CCCCCCC)nc2s1.
What is the InChIKey of 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is JZDZHJOCRNJCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2S4/c1-3-5-7-9-11-13-19-15-17-29-21(19)23-27-25-26(31-23)28-24(32-25)22-20(16-18-30-22)14-12-10-8-6-4-2/h15-18H,3-14H2,1-2H3.
What are the key properties of 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 502.84 g/mol, XLogP of 10.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-heptylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59270671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).