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

C36H54N2S4 — CID 59270658

IUPAC2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCCCCCCCC)cs4)nc3s2)c1
InChIInChI=1S/C36H54N2S4/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-31(39-27-29)33-37-35-36(41-33)38-34(42-35)32-26-30(28-40-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyLCCNCANHBAWANK-UHFFFAOYSA-N
MW643.11 g/mol
LogP14.14
Rot. Bonds24

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

2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59270658) has the molecular formula C36H54N2S4 and a molecular weight of 643.11 g/mol. Its IUPAC name is 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59270658
Molecular FormulaC36H54N2S4
Molecular Weight643.11 g/mol
Exact Mass642.32
IUPAC Name2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCCCCCCCC)cs4)nc3s2)c1
InChIInChI=1S/C36H54N2S4/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-31(39-27-29)33-37-35-36(41-33)38-34(42-35)32-26-30(28-40-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyLCCNCANHBAWANK-UHFFFAOYSA-N
XLogP14.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.11
LogP ≤ 514.14
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(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59270658) is 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCCCCCc1csc(-c2nc3sc(-c4cc(CCCCCCCCCCCC)cs4)nc3s2)c1.
What is the InChIKey of 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is LCCNCANHBAWANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2S4/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-31(39-27-29)33-37-35-36(41-33)38-34(42-35)32-26-30(28-40-32)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 643.11 g/mol, XLogP of 14.14, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-dodecylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59270658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).