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

C30H42N2S4 — CID 59146886

IUPAC2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(C)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C30H42N2S4/c1-5-7-9-11-13-15-17-23-19-21(3)33-25(23)27-31-29-30(35-27)32-28(36-29)26-24(20-22(4)34-26)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyNYWSSVZDEARJKB-UHFFFAOYSA-N
MW558.95 g/mol
LogP11.63
Rot. Bonds16

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

2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59146886) has the molecular formula C30H42N2S4 and a molecular weight of 558.95 g/mol. Its IUPAC name is 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59146886
Molecular FormulaC30H42N2S4
Molecular Weight558.95 g/mol
Exact Mass558.22
IUPAC Name2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(C)cc3CCCCCCCC)nc2s1
InChIInChI=1S/C30H42N2S4/c1-5-7-9-11-13-15-17-23-19-21(3)33-25(23)27-31-29-30(35-27)32-28(36-29)26-24(20-22(4)34-26)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyNYWSSVZDEARJKB-UHFFFAOYSA-N
XLogP11.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 511.63
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-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59146886) is 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCc1cc(C)sc1-c1nc2sc(-c3sc(C)cc3CCCCCCCC)nc2s1.
What is the InChIKey of 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is NYWSSVZDEARJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2S4/c1-5-7-9-11-13-15-17-23-19-21(3)33-25(23)27-31-29-30(35-27)32-28(36-29)26-24(20-22(4)34-26)18-16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(5-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 558.95 g/mol, XLogP of 11.63, 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-methyl-3-octylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59146886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).