2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole

C24H34N2S2 — CID 67150399

IUPAC2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCC(C#Cc1nc2sc(C#CC(CCC)CCCC)nc2s1)CCC
InChIInChI=1S/C24H34N2S2/c1-5-9-13-19(11-7-3)15-17-21-25-23-24(27-21)26-22(28-23)18-16-20(12-8-4)14-10-6-2/h19-20H,5-14H2,1-4H3
InChIKeyFYJHVVUACBRZHM-UHFFFAOYSA-N
MW414.68 g/mol
LogP7.67
Rot. Bonds10

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

2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 67150399) has the molecular formula C24H34N2S2 and a molecular weight of 414.68 g/mol. Its IUPAC name is 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID67150399
Molecular FormulaC24H34N2S2
Molecular Weight414.68 g/mol
Exact Mass414.22
IUPAC Name2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCC(C#Cc1nc2sc(C#CC(CCC)CCCC)nc2s1)CCC
InChIInChI=1S/C24H34N2S2/c1-5-9-13-19(11-7-3)15-17-21-25-23-24(27-21)26-22(28-23)18-16-20(12-8-4)14-10-6-2/h19-20H,5-14H2,1-4H3
InChIKeyFYJHVVUACBRZHM-UHFFFAOYSA-N
XLogP7.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-[1,3]thiazolo[5,4-d][1,3]thiazole;bis(heptane)
CID 144533508

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 67150399) is 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCC(C#Cc1nc2sc(C#CC(CCC)CCCC)nc2s1)CCC.
What is the InChIKey of 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is FYJHVVUACBRZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2S2/c1-5-9-13-19(11-7-3)15-17-21-25-23-24(27-21)26-22(28-23)18-16-20(12-8-4)14-10-6-2/h19-20H,5-14H2,1-4H3.
What are the key properties of 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 414.68 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 67150399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).