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

C28H36Br2N2S4 — CID 59514671

IUPAC2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C28H36Br2N2S4/c1-3-5-7-9-11-13-15-19-17-21(29)33-23(19)25-31-27-28(35-25)32-26(36-27)24-20(18-22(30)34-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyAPRQUXVAWZUBDV-UHFFFAOYSA-N
MW688.69 g/mol
LogP12.54
Rot. Bonds16

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

2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59514671) has the molecular formula C28H36Br2N2S4 and a molecular weight of 688.69 g/mol. Its IUPAC name is 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59514671
Molecular FormulaC28H36Br2N2S4
Molecular Weight688.69 g/mol
Exact Mass686.01
IUPAC Name2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C28H36Br2N2S4/c1-3-5-7-9-11-13-15-19-17-21(29)33-23(19)25-31-27-28(35-25)32-26(36-27)24-20(18-22(30)34-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyAPRQUXVAWZUBDV-UHFFFAOYSA-N
XLogP12.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 512.54
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(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59514671) is 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3CCCCCCCC)nc2s1.
What is the InChIKey of 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is APRQUXVAWZUBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2N2S4/c1-3-5-7-9-11-13-15-19-17-21(29)33-23(19)25-31-27-28(35-25)32-26(36-27)24-20(18-22(30)34-24)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(5-bromo-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 688.69 g/mol, XLogP of 12.54, 16 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-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59514671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).