4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole

C22H28N2S2 — CID 66735143

IUPAC4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole
SMILESCCCCCCC#Cc1csc(-c2nc(C#CCCCCCC)cs2)n1
InChIInChI=1S/C22H28N2S2/c1-3-5-7-9-11-13-15-19-17-25-21(23-19)22-24-20(18-26-22)16-14-12-10-8-6-4-2/h17-18H,3-12H2,1-2H3
InChIKeyLZCXOUOIMNGQPM-UHFFFAOYSA-N
MW384.61 g/mol
LogP6.91
Rot. Bonds9

About 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole

4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole (PubChem CID 66735143) has the molecular formula C22H28N2S2 and a molecular weight of 384.61 g/mol. Its IUPAC name is 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole
PubChem CID66735143
Molecular FormulaC22H28N2S2
Molecular Weight384.61 g/mol
Exact Mass384.17
IUPAC Name4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole
SMILESCCCCCCC#Cc1csc(-c2nc(C#CCCCCCC)cs2)n1
InChIInChI=1S/C22H28N2S2/c1-3-5-7-9-11-13-15-19-17-25-21(23-19)22-24-20(18-26-22)16-14-12-10-8-6-4-2/h17-18H,3-12H2,1-2H3
InChIKeyLZCXOUOIMNGQPM-UHFFFAOYSA-N
XLogP6.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole?
The IUPAC name of 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole (CID 66735143) is 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole?
The canonical SMILES for 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole is CCCCCCC#Cc1csc(-c2nc(C#CCCCCCC)cs2)n1.
What is the InChIKey of 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole?
The InChIKey is LZCXOUOIMNGQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S2/c1-3-5-7-9-11-13-15-19-17-25-21(23-19)22-24-20(18-26-22)16-14-12-10-8-6-4-2/h17-18H,3-12H2,1-2H3.
What are the key properties of 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole?
4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole has a molecular weight of 384.61 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oct-1-ynyl-2-(4-oct-1-ynyl-1,3-thiazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 66735143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).