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

C28H36Br2N2S4 — CID 132564189

IUPAC2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCC(CC)Cc1cc(-c2nc3sc(-c4cc(CC(CC)CCCC)c(Br)s4)nc3s2)sc1Br
InChIInChI=1S/C28H36Br2N2S4/c1-5-9-11-17(7-3)13-19-15-21(33-23(19)29)25-31-27-28(35-25)32-26(36-27)22-16-20(24(30)34-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyPLEMABBSUTYQKQ-UHFFFAOYSA-N
MW688.69 g/mol
LogP12.25
Rot. Bonds14

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

2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 132564189) has the molecular formula C28H36Br2N2S4 and a molecular weight of 688.69 g/mol. Its IUPAC name is 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID132564189
Molecular FormulaC28H36Br2N2S4
Molecular Weight688.69 g/mol
Exact Mass686.01
IUPAC Name2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCC(CC)Cc1cc(-c2nc3sc(-c4cc(CC(CC)CCCC)c(Br)s4)nc3s2)sc1Br
InChIInChI=1S/C28H36Br2N2S4/c1-5-9-11-17(7-3)13-19-15-21(33-23(19)29)25-31-27-28(35-25)32-26(36-27)22-16-20(24(30)34-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyPLEMABBSUTYQKQ-UHFFFAOYSA-N
XLogP12.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 132564189) is 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCC(CC)Cc1cc(-c2nc3sc(-c4cc(CC(CC)CCCC)c(Br)s4)nc3s2)sc1Br.
What is the InChIKey of 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is PLEMABBSUTYQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2N2S4/c1-5-9-11-17(7-3)13-19-15-21(33-23(19)29)25-31-27-28(35-25)32-26(36-27)22-16-20(24(30)34-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3.
What are the key properties of 2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 688.69 g/mol, XLogP of 12.25, 14 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-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 132564189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).