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

C28H36Br2N2O2S4 — CID 102360479

IUPAC2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCC(CC)COc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3OCC(CC)CCCC)nc2s1
InChIInChI=1S/C28H36Br2N2O2S4/c1-5-9-11-17(7-3)15-33-19-13-21(29)35-23(19)25-31-27-28(37-25)32-26(38-27)24-20(14-22(30)36-24)34-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyFUSVKTZARSGBBE-UHFFFAOYSA-N
MW720.68 g/mol
LogP11.93
Rot. Bonds16

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

2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 102360479) has the molecular formula C28H36Br2N2O2S4 and a molecular weight of 720.68 g/mol. Its IUPAC name is 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID102360479
Molecular FormulaC28H36Br2N2O2S4
Molecular Weight720.68 g/mol
Exact Mass718.00
IUPAC Name2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCC(CC)COc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3OCC(CC)CCCC)nc2s1
InChIInChI=1S/C28H36Br2N2O2S4/c1-5-9-11-17(7-3)15-33-19-13-21(29)35-23(19)25-31-27-28(37-25)32-26(38-27)24-20(14-22(30)36-24)34-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyFUSVKTZARSGBBE-UHFFFAOYSA-N
XLogP11.93
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;2-hexyldecyl 2-[5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
CID 157228822
2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 132564189
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
3-bromo-2-(2-ethylhexoxy)-5-methylpyridine
CID 105368253
[3-bromo-4-(2-ethylhexoxy)phenyl]methanol
CID 63533684
4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
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CID 63420992
[5-(2-ethylhexoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62087264
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 102360479) is 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCC(CC)COc1cc(Br)sc1-c1nc2sc(-c3sc(Br)cc3OCC(CC)CCCC)nc2s1.
What is the InChIKey of 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is FUSVKTZARSGBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2N2O2S4/c1-5-9-11-17(7-3)15-33-19-13-21(29)35-23(19)25-31-27-28(37-25)32-26(38-27)24-20(14-22(30)36-24)34-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3.
What are the key properties of 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 720.68 g/mol, XLogP of 11.93, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-bromo-3-(2-ethylhexoxy)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 102360479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).