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

C20H28N2S2 — CID 91404182

IUPAC2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
SMILESCCCCCCC#Cc1csc(-c2nc(CCCCCC)cs2)n1
InChIInChI=1S/C20H28N2S2/c1-3-5-7-9-10-12-14-18-16-24-20(22-18)19-21-17(15-23-19)13-11-8-6-4-2/h15-16H,3-11,13H2,1-2H3
InChIKeySCVDBALLYWJKDV-UHFFFAOYSA-N
MW360.59 g/mol
LogP6.71
Rot. Bonds10

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

2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole (PubChem CID 91404182) has the molecular formula C20H28N2S2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
PubChem CID91404182
Molecular FormulaC20H28N2S2
Molecular Weight360.59 g/mol
Exact Mass360.17
IUPAC Name2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole
SMILESCCCCCCC#Cc1csc(-c2nc(CCCCCC)cs2)n1
InChIInChI=1S/C20H28N2S2/c1-3-5-7-9-10-12-14-18-16-24-20(22-18)19-21-17(15-23-19)13-11-8-6-4-2/h15-16H,3-11,13H2,1-2H3
InChIKeySCVDBALLYWJKDV-UHFFFAOYSA-N
XLogP6.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.71
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 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
The IUPAC name of 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole (CID 91404182) is 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole.
What is the SMILES notation for 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
The canonical SMILES for 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole is CCCCCCC#Cc1csc(-c2nc(CCCCCC)cs2)n1.
What is the InChIKey of 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
The InChIKey is SCVDBALLYWJKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S2/c1-3-5-7-9-10-12-14-18-16-24-20(22-18)19-21-17(15-23-19)13-11-8-6-4-2/h15-16H,3-11,13H2,1-2H3.
What are the key properties of 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole?
2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole has a molecular weight of 360.59 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyl-1,3-thiazol-2-yl)-4-oct-1-ynyl-1,3-thiazole is sourced from PubChem (CID 91404182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).