2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole

C92H156N2O6S2 — CID 102287584

IUPAC2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCCCCCCCCCCCCOc1cc(-c2nc3cc4sc(-c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)nc4cc3s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C92H156N2O6S2/c1-7-13-19-25-31-37-43-49-55-61-67-95-83-73-79(74-84(96-68-62-56-50-44-38-32-26-20-14-8-2)89(83)99-71-65-59-53-47-41-35-29-23-17-11-5)91-93-81-77-88-82(78-87(81)101-91)94-92(102-88)80-75-85(97-69-63-57-51-45-39-33-27-21-15-9-3)90(100-72-66-60-54-48-42-36-30-24-18-12-6)86(76-80)98-70-64-58-52-46-40-34-28-22-16-10-4/h73-78H,7-72H2,1-6H3
InChIKeyJFKPUGBNQNMIRT-UHFFFAOYSA-N
MW1450.40 g/mol
LogP32.04
Rot. Bonds74

About 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole

2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole (PubChem CID 102287584) has the molecular formula C92H156N2O6S2 and a molecular weight of 1450.40 g/mol. Its IUPAC name is 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
PubChem CID102287584
Molecular FormulaC92H156N2O6S2
Molecular Weight1450.40 g/mol
Exact Mass1449.14
IUPAC Name2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCCCCCCCCCCCCOc1cc(-c2nc3cc4sc(-c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)nc4cc3s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C92H156N2O6S2/c1-7-13-19-25-31-37-43-49-55-61-67-95-83-73-79(74-84(96-68-62-56-50-44-38-32-26-20-14-8-2)89(83)99-71-65-59-53-47-41-35-29-23-17-11-5)91-93-81-77-88-82(78-87(81)101-91)94-92(102-88)80-75-85(97-69-63-57-51-45-39-33-27-21-15-9-3)90(100-72-66-60-54-48-42-36-30-24-18-12-6)86(76-80)98-70-64-58-52-46-40-34-28-22-16-10-4/h73-78H,7-72H2,1-6H3
InChIKeyJFKPUGBNQNMIRT-UHFFFAOYSA-N
XLogP32.04
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds74
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.40
LogP ≤ 532.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,9,14,19-tetrakis[4-(3,4,5-tridodecoxyphenyl)phenyl]-3,8,13,18-tetrathia-5,10,15,20-tetrazapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1(17),2(6),4,7(11),9,12(16),14,19-octaene
CID 177413042
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
2,6-bis(3,4,5-tris-decoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102287588
5-heptoxy-2-methyl-1,3-benzothiazol-6-amine
CID 43450718
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
CID 87211806
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
4-(4-bromophenyl)-2,6-bis(3,4,5-trioctoxyphenyl)pyrimidine
CID 102332700

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The IUPAC name of 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole (CID 102287584) is 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole.
What is the SMILES notation for 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The canonical SMILES for 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole is CCCCCCCCCCCCOc1cc(-c2nc3cc4sc(-c5cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c5)nc4cc3s2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The InChIKey is JFKPUGBNQNMIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H156N2O6S2/c1-7-13-19-25-31-37-43-49-55-61-67-95-83-73-79(74-84(96-68-62-56-50-44-38-32-26-20-14-8-2)89(83)99-71-65-59-53-47-41-35-29-23-17-11-5)91-93-81-77-88-82(78-87(81)101-91)94-92(102-88)80-75-85(97-69-63-57-51-45-39-33-27-21-15-9-3)90(100-72-66-60-54-48-42-36-30-24-18-12-6)86(76-80)98-70-64-58-52-46-40-34-28-22-16-10-4/h73-78H,7-72H2,1-6H3.
What are the key properties of 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole has a molecular weight of 1450.40 g/mol, XLogP of 32.04, 74 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,4,5-tridodecoxyphenyl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole is sourced from PubChem (CID 102287584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).